--- _id: '33691' abstract: - lang: eng text: Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films. article_number: '154525' article_type: original author: - first_name: Teresa full_name: de los Arcos, Teresa last_name: de los Arcos - first_name: Christian full_name: Weinberger, Christian id: '11848' last_name: Weinberger - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Varun full_name: Raj Damerla, Varun last_name: Raj Damerla - first_name: Sabrina full_name: Kollmann, Sabrina last_name: Kollmann - first_name: Pascal full_name: Vieth, Pascal last_name: Vieth - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Guido full_name: Grundmeier, Guido id: '194' last_name: Grundmeier citation: ama: de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science. 2022;604. doi:10.1016/j.apsusc.2022.154525 apa: de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525 bibtex: '@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022, title={Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS}, volume={604}, DOI={10.1016/j.apsusc.2022.154525}, number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla, Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne, Thomas and Grundmeier, Guido}, year={2022} }' chicago: Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525. ieee: 'T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.' mla: de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core Levels for the Determination of Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525. short: T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022). date_created: 2022-10-11T08:22:25Z date_updated: 2023-03-03T11:32:04Z department: - _id: '613' - _id: '35' - _id: '2' - _id: '307' - _id: '302' - _id: '304' doi: 10.1016/j.apsusc.2022.154525 intvolume: ' 604' keyword: - Surfaces - Coatings and Films - Condensed Matter Physics - Surfaces and Interfaces - General Physics and Astronomy - General Chemistry language: - iso: eng publication: Applied Surface Science publication_identifier: issn: - 0169-4332 publication_status: published publisher: Elsevier BV quality_controlled: '1' status: public title: Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS type: journal_article user_id: '23547' volume: 604 year: '2022' ... --- _id: '33685' abstract: - lang: eng text: In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments. article_number: '2200245' article_type: original author: - first_name: Christian full_name: Weinberger, Christian id: '11848' last_name: Weinberger - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Marc full_name: Hartmann, Marc last_name: Hartmann - first_name: Naveen full_name: Kaliannan, Naveen last_name: Kaliannan - first_name: Waldemar full_name: Keil, Waldemar last_name: Keil - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Michael full_name: Tiemann, Michael id: '23547' last_name: Tiemann orcid: 0000-0003-1711-2722 citation: ama: Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245 apa: Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., & Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245. https://doi.org/10.1002/admi.202200245 bibtex: '@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity}, volume={9}, DOI={10.1002/admi.202200245}, number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan, Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022} }' chicago: Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces 9, no. 20 (2022). https://doi.org/10.1002/admi.202200245. ieee: 'C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,” Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.' mla: Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245. short: C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022). date_created: 2022-10-11T08:17:57Z date_updated: 2023-03-03T11:33:24Z department: - _id: '613' - _id: '35' - _id: '2' - _id: '307' - _id: '304' doi: 10.1002/admi.202200245 intvolume: ' 9' issue: '20' keyword: - Mechanical Engineering - Mechanics of Materials language: - iso: eng main_file_link: - open_access: '1' url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245 oa: '1' publication: Advanced Materials Interfaces publication_identifier: issn: - 2196-7350 - 2196-7350 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity type: journal_article user_id: '23547' volume: 9 year: '2022' ... --- _id: '32404' abstract: - lang: eng text: "The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera." author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Ole full_name: Schütt, Ole last_name: Schütt citation: ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022. apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741. bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }' chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022. mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022). date_created: 2022-07-22T08:14:08Z date_updated: 2023-08-02T14:55:35Z department: - _id: '27' - _id: '518' - _id: '304' external_id: arxiv: - '2205.14741' language: - iso: eng main_file_link: - url: https://arxiv.org/abs/2205.14741 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2205.14741 status: public title: CP2K on the road to exascale type: preprint user_id: '75963' year: '2022' ... --- _id: '22220' abstract: - lang: eng text: Abstract Developing resource-abundant and sustainable metal-free bifunctional oxygen electrocatalysts is essential for the practical application of zinc–air batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active lone pair electrons can be promising for oxygen electrocatalysts, which, however, suffers from low catalytic activity and poor electrochemical stability. Herein, guided by density functional theory (DFT) calculations, an efficient metal-free electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c can efficiently regulate the electron transfer from BP to graphitic carbon nitride and significantly promote the OOH* adsorption on phosphorus atoms. Impressively, the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The acquired insights into interfacial covalent bonds pave the way for the rational design of new and affordable metal-free catalysts. author: - first_name: Xia full_name: Wang, Xia last_name: Wang - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Christine Joy full_name: Querebillo, Christine Joy last_name: Querebillo - first_name: Zhongquan full_name: Liao, Zhongquan last_name: Liao - first_name: Dongqi full_name: Li, Dongqi last_name: Li - first_name: Kui full_name: Lin, Kui last_name: Lin - first_name: Martin full_name: Hantusch, Martin last_name: Hantusch - first_name: Zdeněk full_name: Sofer, Zdeněk last_name: Sofer - first_name: Baohua full_name: Li, Baohua last_name: Li - first_name: Ehrenfried full_name: Zschech, Ehrenfried last_name: Zschech - first_name: Inez M. full_name: Weidinger, Inez M. last_name: Weidinger - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Minghao full_name: Yu, Minghao last_name: Yu - first_name: Xinliang full_name: Feng, Xinliang last_name: Feng citation: ama: Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752 apa: Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752 bibtex: '@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752}, number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and et al.}, year={2021}, pages={2008752} }' chicago: 'Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.' ieee: 'X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.' mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752. short: X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752. date_created: 2021-05-21T12:38:41Z date_updated: 2022-07-21T09:25:33Z department: - _id: '304' doi: https://doi.org/10.1002/adma.202008752 intvolume: ' 33' issue: '20' keyword: - 2D materials - bifunctional oxygen electrocatalysts - black phosphorus - oxygen evolution reaction - zinc–air batteries language: - iso: eng page: '2008752' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Advanced Materials status: public title: Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions type: journal_article user_id: '71051' volume: 33 year: '2021' ... --- _id: '29700' abstract: - lang: eng text: We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5 stoichiometry using the minima hopping method. Contrary to the widely held opinion that stacked{,} planar{,} graphite-like structures are energetically the most stable carbon nitride polymorphs for various nitrogen contents{,} we find that this does not apply for nitrogen-rich materials owing to the high abundance of N–N bonds. In fact{,} our results disclose novel morphologies with moieties not previously considered for C3N5. We demonstrate that nitrogen-rich compounds crystallize in a large variety of different structures due to particular characteristics of their energy landscapes. The newly found low-energy structures of C3N5 have band gaps within good agreement with the values measured in experimental studies. author: - first_name: Alireza full_name: Ghasemi, Alireza id: '77282' last_name: Ghasemi - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A' apa: 'Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A' bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432} }' chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.' ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.' mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.' short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432. date_created: 2022-01-31T11:00:05Z date_updated: 2022-07-21T09:26:33Z department: - _id: '304' doi: 10.1039/D0CP06185A intvolume: ' 23' language: - iso: eng page: 6422-6432 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Phys. Chem. Chem. Phys. publisher: The Royal Society of Chemistry status: public title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study' type: journal_article user_id: '71051' volume: 23 year: '2021' ... --- _id: '29699' author: - first_name: S. Alireza full_name: Ghasemi, S. Alireza last_name: Ghasemi - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107. doi:10.1063/5.0037319 apa: Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the kinetic energy functional of non-interacting fermions. The Journal of Chemical Physics, 154(7), 074107. https://doi.org/10.1063/5.0037319 bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7}, journal={The Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.}, year={2021}, pages={074107} }' chicago: 'Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.' ieee: 'S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,” The Journal of Chemical Physics, vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.' mla: Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319. short: S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107. date_created: 2022-01-31T10:59:01Z date_updated: 2022-01-31T10:59:48Z department: - _id: '304' doi: 10.1063/5.0037319 intvolume: ' 154' issue: '7' language: - iso: eng page: '074107' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The Journal of Chemical Physics status: public title: Artificial neural networks for the kinetic energy functional of non-interacting fermions type: journal_article user_id: '71692' volume: 154 year: '2021' ... --- _id: '29936' author: - first_name: Arjun full_name: Ramaswami, Arjun id: '49171' last_name: Ramaswami orcid: https://orcid.org/0000-0002-0909-1178 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21' apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21 bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }' chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.' ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.' mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21. short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.' conference: name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications date_created: 2022-02-21T14:22:01Z date_updated: 2023-09-26T11:40:45Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1007/978-3-030-79025-7_21 language: - iso: eng place: Cham publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications publication_identifier: isbn: - '9783030790240' - '9783030790257' issn: - 0302-9743 - 1611-3349 publication_status: published publisher: Springer International Publishing quality_controlled: '1' status: public title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing type: book_chapter user_id: '15278' year: '2021' ... --- _id: '19679' abstract: - lang: eng text: In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes. article_number: '3939' author: - first_name: Deepak full_name: Ojha, Deepak last_name: Ojha - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939 apa: Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25. https://doi.org/10.3390/molecules25173939 bibtex: '@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }' chicago: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939. ieee: D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020. mla: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules, vol. 25, 3939, 2020, doi:10.3390/molecules25173939. short: D. Ojha, T.D. Kühne, Molecules 25 (2020). date_created: 2020-09-25T08:34:34Z date_updated: 2022-01-06T06:54:09Z department: - _id: '304' doi: 10.3390/molecules25173939 intvolume: ' 25' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Molecules publication_identifier: issn: - 1420-3049 publication_status: published status: public title: “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface type: journal_article user_id: '71692' volume: 25 year: '2020' ... --- _id: '19680' abstract: - lang: eng text: This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures. author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Emil full_name: Prodan, Emil last_name: Prodan citation: ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290' apa: 'Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290. https://doi.org/10.1016/j.aop.2020.168290' bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }' chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.' ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.' mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.' short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290. date_created: 2020-09-25T08:38:00Z date_updated: 2022-01-06T06:54:10Z department: - _id: '304' doi: https://doi.org/10.1016/j.aop.2020.168290 intvolume: ' 421' language: - iso: eng page: '168290' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Annals of Physics publication_identifier: issn: - 0003-4916 status: public title: 'Disordered crystals from first principles II: Transport coefficients' type: journal_article user_id: '71692' volume: 421 year: '2020' ... --- _id: '19681' author: - first_name: M. Alaraby full_name: Salem, M. Alaraby last_name: Salem - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920 apa: Salem, M. A., & Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics, 1–6. https://doi.org/10.1080/00268976.2020.1797920 bibtex: '@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }' chicago: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920. ieee: M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020. mla: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920. short: M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6. date_created: 2020-09-25T08:40:24Z date_updated: 2022-01-06T06:54:10Z department: - _id: '304' doi: 10.1080/00268976.2020.1797920 language: - iso: eng page: 1-6 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Molecular Physics publication_identifier: issn: - 0026-8976 - 1362-3028 publication_status: published status: public title: Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis type: journal_article user_id: '71692' year: '2020' ... --- _id: '21239' abstract: - lang: eng text: The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of 8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia. author: - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Qing full_name: Qin, Qing last_name: Qin - first_name: Martin full_name: Oschatz, Martin last_name: Oschatz - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740 apa: Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069. https://doi.org/10.1021/acsaem.0c01740 bibtex: '@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }' chicago: 'Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.' ieee: S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020. mla: Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:10.1021/acsaem.0c01740. short: S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069. date_created: 2021-02-16T10:49:02Z date_updated: 2022-01-06T06:54:50Z department: - _id: '304' doi: 10.1021/acsaem.0c01740 intvolume: ' 3' issue: '10' language: - iso: eng page: 10061-10069 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: ACS Applied Energy Materials publisher: American Chemical Society status: public title: Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon type: journal_article user_id: '71692' volume: 3 year: '2020' ... --- _id: '17375' author: - first_name: Jiaqi full_name: Zhou, Jiaqi last_name: Zhou - first_name: Mohammad full_name: Khazaei, Mohammad last_name: Khazaei - first_name: Ahmad full_name: Ranjbar, Ahmad last_name: Ranjbar - first_name: Vei full_name: Wang, Vei last_name: Wang - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Kaoru full_name: Ohno, Kaoru last_name: Ohno - first_name: Yoshiyuki full_name: Kawazoe, Yoshiyuki last_name: Kawazoe - first_name: Yunye full_name: Liang, Yunye last_name: Liang citation: ama: 'Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C. 2020;8:5211-5221. doi:10.1039/C9TC06837F' apa: 'Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … Liang, Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221. https://doi.org/10.1039/C9TC06837F' bibtex: '@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study}, volume={8}, DOI={10.1039/C9TC06837F}, journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou, Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221} }' chicago: 'Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.' ieee: 'J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.' mla: 'Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.' short: J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe, Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221. date_created: 2020-07-14T09:12:35Z date_updated: 2022-01-06T06:53:10Z department: - _id: '304' doi: 10.1039/C9TC06837F intvolume: ' 8' language: - iso: eng page: 5211-5221 publication: J. Mater. Chem. C publisher: The Royal Society of Chemistry status: public title: 'Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study' type: journal_article user_id: '71692' volume: 8 year: '2020' ... --- _id: '17379' author: - first_name: 'Sudhir ' full_name: 'Kumar Sahoo, Sudhir ' last_name: Kumar Sahoo - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Sam full_name: Azadi, Sam last_name: Azadi - first_name: 'Zhenzhe ' full_name: 'Zhang, Zhenzhe ' last_name: Zhang - first_name: ' Nadezda ' full_name: 'V Tarakina, Nadezda ' last_name: V Tarakina - first_name: 'Martin ' full_name: 'Oschatz, Martin ' last_name: Oschatz - first_name: 'Rustam ' full_name: 'Z. Khaliullin, Rustam ' last_name: Z. Khaliullin - first_name: ' Markus ' full_name: 'Antonietti, Markus ' last_name: Antonietti - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1). doi:10.1038/s41598-020-62638-z apa: Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina, Nadezda , Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z bibtex: '@article{Kumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={10.1038/s41598-020-62638-z}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V  Tarakina, Nadezda and Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne, Thomas}, year={2020} }' chicago: Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V  Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z. ieee: S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020. mla: Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z. short: S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V  Tarakina, M. Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10 (2020). date_created: 2020-07-14T09:31:03Z date_updated: 2022-01-06T06:53:10Z department: - _id: '304' doi: 10.1038/s41598-020-62638-z intvolume: ' 10' issue: '1' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Scientific Reports publication_status: published status: public title: On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials type: journal_article user_id: '71692' volume: 10 year: '2020' ... --- _id: '17381' author: - first_name: Hossam full_name: Elgabarty, Hossam last_name: Elgabarty - first_name: Tobias full_name: Kampfrath, Tobias last_name: Kampfrath - first_name: Douwe Jan full_name: Bonthuis, Douwe Jan last_name: Bonthuis - first_name: Vasileios full_name: Balos, Vasileios last_name: Balos - first_name: Naveen Kumar full_name: Kaliannan, Naveen Kumar last_name: Kaliannan - first_name: Philip full_name: Loche, Philip last_name: Loche - first_name: Roland R. full_name: Netz, Roland R. last_name: Netz - first_name: Martin full_name: Wolf, Martin last_name: Wolf - first_name: Thomas D. full_name: K{\, Thomas D. last_name: K{\ - first_name: Mohsen full_name: Sajadi, Mohsen last_name: Sajadi citation: ama: Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074 apa: Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., … Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17). https://doi.org/10.1126/sciadv.aay7074 bibtex: '@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and K{\, Thomas D. and Sajadi, Mohsen}, year={2020} }' chicago: Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074. ieee: H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020. mla: Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances, vol. 6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074. short: H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020). date_created: 2020-07-14T09:32:33Z date_updated: 2022-01-06T06:53:10Z department: - _id: '304' doi: 10.1126/sciadv.aay7074 intvolume: ' 6' issue: '17' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Science Advances publisher: American Association for the Advancement of Science status: public title: Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation type: journal_article user_id: '71692' volume: 6 year: '2020' ... --- _id: '17386' author: - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Marcella full_name: Iannuzzi, Marcella last_name: Iannuzzi - first_name: Mauro full_name: Del Ben, Mauro last_name: Del Ben - first_name: Vladimir V. full_name: Rybkin, Vladimir V. last_name: Rybkin - first_name: Patrick full_name: Seewald, Patrick last_name: Seewald - first_name: Frederick full_name: Stein, Frederick last_name: Stein - first_name: Teodoro full_name: Laino, Teodoro last_name: Laino - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Florian full_name: Schiffmann, Florian last_name: Schiffmann - first_name: et full_name: al., et last_name: al. citation: ama: 'Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19):194103. doi:10.1063/5.0007045' apa: 'Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., … al., et. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103. https://doi.org/10.1063/5.0007045' bibtex: '@article{Kühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020}, pages={194103} }' chicago: 'Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020): 194103. https://doi.org/10.1063/5.0007045.' ieee: 'T. D. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.' mla: 'Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045.' short: T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103. date_created: 2020-07-14T09:41:47Z date_updated: 2022-01-06T06:53:10Z department: - _id: '304' doi: 10.1063/5.0007045 intvolume: ' 152' issue: '19' language: - iso: eng page: '194103' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Chemical Physics publication_identifier: issn: - 1089-7690 publisher: AIP Publishing status: public title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations' type: journal_article user_id: '71692' volume: 152 year: '2020' ... --- _id: '19844' abstract: - lang: eng text: The defect-electronic properties of {112} microfaceted surfaces of epitaxially grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and photoelectron spectroscopy techniques after various surface treatments. The intrinsic CuInSe2 surface is found to be largely passivated in terms of electronic defect levels in the band-gap region. However, surface oxidation leads to an overall high density of defect levels in conjunction with a considerable net surface dipole, which persists even after oxide removal. Yet, a subsequent annealing under vacuum restores the initial condition. Such oxidation/reduction cycles are reversible for many times providing robust control of the surface and interface properties in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively adsorbs and subsequently diffuses to a subsurface site is proposed as the initial step of the observed dipole formation. Our results emphasize the relevance of oxidation-induced dipole effects at the thin film surface and provide a comprehensive understanding toward passivation strategies of these surfaces. author: - first_name: Amala full_name: Elizabeth, Amala last_name: Elizabeth - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: David full_name: Lockhorn, David last_name: Lockhorn - first_name: Alexander full_name: Timmer, Alexander last_name: Timmer - first_name: Nabi full_name: Aghdassi, Nabi last_name: Aghdassi - first_name: Helmut full_name: Zacharias, Helmut last_name: Zacharias - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Susanne full_name: Siebentritt, Susanne last_name: Siebentritt - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 - first_name: Harry full_name: Mönig, Harry last_name: Mönig citation: ama: Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401 apa: Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401 bibtex: '@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }' chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.' ieee: 'A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.' mla: Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401. short: A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401. date_created: 2020-10-02T09:16:41Z date_updated: 2022-07-21T09:32:16Z department: - _id: '304' doi: 10.1103/PhysRevMaterials.4.063401 intvolume: ' 4' language: - iso: eng page: '063401' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Phys. Rev. Materials publisher: American Physical Society status: public title: ' Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces' type: journal_article user_id: '71051' volume: 4 year: '2020' ... --- _id: '21112' abstract: - lang: eng text: Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years{,} further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments{,} computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years{,} we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,} we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective{,} we review our results along with a survey of the field. author: - first_name: S. Hossein full_name: Mirhosseini, S. Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K apa: Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K bibtex: '@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/D0CP04712K}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701} }' chicago: 'Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.' ieee: 'S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.' mla: Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K. short: S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701. date_created: 2021-01-29T15:21:45Z date_updated: 2022-07-21T09:34:02Z department: - _id: '304' doi: 10.1039/D0CP04712K intvolume: ' 22' language: - iso: eng page: 26682-26701 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Phys. Chem. Chem. Phys. publisher: The Royal Society of Chemistry status: public title: In silico investigation of Cu(In,Ga)Se2-based solar cells type: journal_article user_id: '71051' volume: 22 year: '2020' ... --- _id: '21240' abstract: - lang: eng text: Rechargeable aqueous Zn-ion energy storage devices are promising candidates for next-generation energy storage technologies. However, the lack of highly reversible Zn2+-storage anode materials with low potential windows remains a primary concern. Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF) anode with high-kinetics Zn2+-storage capability. The well-organized pore channels of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups and efficient ion diffusion with a low energy barrier. The constructed PI-COF anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles). In situ Raman investigation and first-principle calculations clarify the two-step Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9 ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1). This study demonstrates the feasibility of covalent organic framework as Zn2+-storage anodes and shows a promising prospect for constructing reliable aqueous energy storage devices. author: - first_name: Minghao full_name: Yu, Minghao last_name: Yu - first_name: Naisa full_name: Chandrasekhar, Naisa last_name: Chandrasekhar - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Khoa Hoang full_name: Ly, Khoa Hoang last_name: Ly - first_name: Haozhe full_name: Zhang, Haozhe last_name: Zhang - first_name: Evgenia full_name: Dmitrieva, Evgenia last_name: Dmitrieva - first_name: Chaolun full_name: Liang, Chaolun last_name: Liang - first_name: Xihong full_name: Lu, Xihong last_name: Lu - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: S. Hossein full_name: Mirhosseini, S. Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: Inez M. full_name: Weidinger, Inez M. last_name: Weidinger - first_name: Xinliang full_name: Feng, Xinliang last_name: Feng citation: ama: Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992 apa: Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., & Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578. https://doi.org/10.1021/jacs.0c07992 bibtex: '@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992}, number={46}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al.}, year={2020}, pages={19570–19578} }' chicago: 'Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.' ieee: 'M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.' mla: Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992. short: M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578. date_created: 2021-02-16T11:28:04Z date_updated: 2022-07-21T09:38:24Z department: - _id: '304' doi: 10.1021/jacs.0c07992 intvolume: ' 142' issue: '46' language: - iso: eng page: 19570-19578 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of the American Chemical Society publication_identifier: issn: - 0002-7863 publisher: American Chemical Society status: public title: A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices type: journal_article user_id: '71051' volume: 142 year: '2020' ... --- _id: '17374' abstract: - lang: eng text: Lead halide perovskite semiconductors providing record efficiencies of solar cells have usually mixed compositions doped in A- and X-sites to enhance the phase stability. The cubic form of formamidinium (FA) lead iodide reveals excellent opto-electronic properties but transforms at room temperature (RT) into a hexagonal structure which does not effectively absorb visible light. This metastable form and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly characterized and insufficiently understood. We report here the vibrational properties of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities, and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution are discussed. We support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads to the coupling of the displacement of the A-site components and weakens the bonds between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3 stability can be a product of the release of tensile stresses in the Pb–X bond, which is reflected in a red-shift of the low frequency region of the Raman spectrum (<200 cm−1). author: - first_name: Josefa full_name: Ibaceta-Jaña, Josefa last_name: Ibaceta-Jaña - first_name: Ruslan full_name: Muydinov, Ruslan last_name: Muydinov - first_name: Pamela full_name: Rosado, Pamela last_name: Rosado - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Olga full_name: Nazarenko, Olga last_name: Nazarenko - first_name: Dmitry N. full_name: Dirin, Dmitry N. last_name: Dirin - first_name: Dirk full_name: Heinrich, Dirk last_name: Heinrich - first_name: Markus R. full_name: Wagner, Markus R. last_name: Wagner - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Bernd full_name: Szyszka, Bernd last_name: Szyszka - first_name: Maksym V. full_name: Kovalenko, Maksym V. last_name: Kovalenko - first_name: Axel full_name: Hoffmann, Axel last_name: Hoffmann citation: ama: Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G apa: Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., & Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614. https://doi.org/10.1039/C9CP06568G bibtex: '@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614} }' chicago: 'Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.' ieee: 'J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.' mla: Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G. short: J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614. date_created: 2020-07-14T09:10:16Z date_updated: 2022-07-21T09:37:51Z department: - _id: '304' doi: 10.1039/C9CP06568G intvolume: ' 22' language: - iso: eng page: 5604-5614 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Phys. Chem. Chem. Phys. publisher: The Royal Society of Chemistry status: public title: Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy type: journal_article user_id: '71051' volume: 22 year: '2020' ... --- _id: '17376' abstract: - lang: eng text: The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2 (CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable by the incorporation of heavy alkali metals like Cs into the absorber through an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated heavy alkali metals is under discussion, we investigated the local composition and microstructure of high efficiency CIGS solar cells via various high-resolution techniques in a combinatory approach. An accumulation of Cs is clearly detected at the p-n junction along with variations in the local CIGS composition, showing the formation of a beneficial secondary phase with a laterally inhomogeneous distribution. Additionally, Cs accumulations were detected at grain boundaries with a random misorientation of the adjacent grains where a reduced Cu concentration and increased In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries as well as the grain interior. These experimental findings are in excellent agreement with complementary ab-initio calculations, demonstrating that the grain boundaries are passivated by the presence of Cs. Further, it is unlikely that Cs with its large ionic radius is incorporated into the CIGS grains where it would cause detrimental defects. author: - first_name: Philipp full_name: Schöppe, Philipp last_name: Schöppe - first_name: Sven full_name: Schönherr, Sven last_name: Schönherr - first_name: Manjusha full_name: Chugh, Manjusha id: '71511' last_name: Chugh - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 - first_name: Philip full_name: Jackson, Philip last_name: Jackson - first_name: Roland full_name: Wuerz, Roland last_name: Wuerz - first_name: Maurizio full_name: Ritzer, Maurizio last_name: Ritzer - first_name: Andreas full_name: Johannes, Andreas last_name: Johannes - first_name: Gema full_name: Martínez-Criado, Gema last_name: Martínez-Criado - first_name: Wolfgang full_name: Wisniewski, Wolfgang last_name: Wisniewski - first_name: Torsten full_name: Schwarz, Torsten last_name: Schwarz - first_name: Christian full_name: T. Plass, Christian last_name: T. Plass - first_name: Martin full_name: Hafermann, Martin last_name: Hafermann - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Claudia full_name: S. Schnohr, Claudia last_name: S. Schnohr - first_name: Carsten full_name: Ronning, Carsten last_name: Ronning citation: ama: Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622 apa: Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622 bibtex: '@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title={Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622}, journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al.}, year={2020}, pages={104622} }' chicago: 'Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.' ieee: 'P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.' mla: Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622. short: P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622. date_created: 2020-07-14T09:15:14Z date_updated: 2022-07-21T09:46:46Z department: - _id: '304' doi: https://doi.org/10.1016/j.nanoen.2020.104622 intvolume: ' 71' language: - iso: eng page: '104622' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Nano Energy publication_identifier: issn: - 2211-2855 status: public title: Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells type: journal_article user_id: '71051' volume: 71 year: '2020' ... --- _id: '16277' abstract: - lang: eng text: CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. article_number: '194103' author: - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Marcella full_name: Iannuzzi, Marcella last_name: Iannuzzi - first_name: Mauro Del full_name: Ben, Mauro Del last_name: Ben - first_name: Vladimir V. full_name: Rybkin, Vladimir V. last_name: Rybkin - first_name: Patrick full_name: Seewald, Patrick last_name: Seewald - first_name: Frederick full_name: Stein, Frederick last_name: Stein - first_name: Teodoro full_name: Laino, Teodoro last_name: Laino - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Florian full_name: Schiffmann, Florian last_name: Schiffmann - first_name: Dorothea full_name: Golze, Dorothea last_name: Golze - first_name: Jan full_name: Wilhelm, Jan last_name: Wilhelm - first_name: Sergey full_name: Chulkov, Sergey last_name: Chulkov - first_name: Mohammad Hossein Bani-Hashemian full_name: Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian last_name: Mohammad Hossein Bani-Hashemian - first_name: Valéry full_name: Weber, Valéry last_name: Weber - first_name: Urban full_name: Borstnik, Urban last_name: Borstnik - first_name: Mathieu full_name: Taillefumier, Mathieu last_name: Taillefumier - first_name: Alice Shoshana full_name: Jakobovits, Alice Shoshana last_name: Jakobovits - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Tiziano full_name: Müller, Tiziano last_name: Müller - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Manuel full_name: Guidon, Manuel last_name: Guidon - first_name: Samuel full_name: Andermatt, Samuel last_name: Andermatt - first_name: Nico full_name: Holmberg, Nico last_name: Holmberg - first_name: Gregory K. full_name: Schenter, Gregory K. last_name: Schenter - first_name: Anna full_name: Hehn, Anna last_name: Hehn - first_name: Augustin full_name: Bussy, Augustin last_name: Bussy - first_name: Fabian full_name: Belleflamme, Fabian last_name: Belleflamme - first_name: Gloria full_name: Tabacchi, Gloria last_name: Tabacchi - first_name: Andreas full_name: Glöß, Andreas last_name: Glöß - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Iain full_name: Bethune, Iain last_name: Bethune - first_name: Christopher J. full_name: Mundy, Christopher J. last_name: Mundy - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Matt full_name: Watkins, Matt last_name: Watkins - first_name: Joost full_name: VandeVondele, Joost last_name: VandeVondele - first_name: Matthias full_name: Krack, Matthias last_name: Krack - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter citation: ama: 'Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045' apa: 'Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045' bibtex: '@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }' chicago: 'Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.' ieee: 'T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.' mla: 'Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.' short: T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020). date_created: 2020-03-10T15:12:31Z date_updated: 2023-08-02T14:56:21Z ddc: - '540' department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1063/5.0007045 external_id: arxiv: - '2003.03868' file: - access_level: closed content_type: application/pdf creator: lass date_created: 2020-05-25T15:21:56Z date_updated: 2020-05-25T15:21:56Z file_id: '17061' file_name: 5.0007045.pdf file_size: 4887650 relation: main_file success: 1 file_date_updated: 2020-05-25T15:21:56Z has_accepted_license: '1' intvolume: ' 152' issue: '19' language: - iso: eng main_file_link: - open_access: '1' url: https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The Journal of Chemical Physics publication_status: published quality_controlled: '1' status: public title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations' type: journal_article user_id: '75963' volume: 152 year: '2020' ... --- _id: '16898' abstract: - lang: eng text: "Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs." author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084' apa: Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084 bibtex: '@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }' chicago: 'Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.' ieee: 'M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.' mla: Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084. short: 'M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.' conference: location: Atlanta, GA, US name: 'SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)' date_created: 2020-04-28T14:44:21Z date_updated: 2023-08-02T14:55:59Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1109/SC41405.2020.00084 external_id: arxiv: - '2004.10811' language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/9355245 page: 1127-1140 place: Los Alamitos, CA, USA project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC) publisher: IEEE Computer Society quality_controlled: '1' status: public title: A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K type: conference user_id: '75963' year: '2020' ... --- _id: '12878' abstract: - lang: eng text: In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation. article_number: '39' author: - first_name: Varadarajan full_name: Rengaraj, Varadarajan last_name: Rengaraj - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039 apa: Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039 bibtex: '@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }' chicago: Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039. ieee: 'V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.' mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039. short: V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020). date_created: 2019-07-23T12:03:07Z date_updated: 2023-09-26T11:43:52Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.3390/computation8020039 external_id: arxiv: - '1907.08497' intvolume: ' 8' issue: '2' language: - iso: eng main_file_link: - open_access: '1' url: https://www.mdpi.com/2079-3197/8/2/39/pdf oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing publication: Computation publisher: MDPI quality_controlled: '1' status: public title: Accurate Sampling with Noisy Forces from Approximate Computing type: journal_article user_id: '15278' volume: 8 year: '2020' ... --- _id: '15738' author: - first_name: Tatsuhiko full_name: Ohto, Tatsuhiko last_name: Ohto - first_name: Mayank full_name: Dodia, Mayank last_name: Dodia - first_name: Jianhang full_name: Xu, Jianhang last_name: Xu - first_name: Sho full_name: Imoto, Sho last_name: Imoto - first_name: Fujie full_name: Tang, Fujie last_name: Tang - first_name: Frederik full_name: Zysk, Frederik last_name: Zysk - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Yasuteru full_name: Shigeta, Yasuteru last_name: Shigeta - first_name: Mischa full_name: Bonn, Mischa last_name: Bonn - first_name: Xifan full_name: Wu, Xifan last_name: Wu - first_name: Yuki full_name: Nagata, Yuki last_name: Nagata citation: ama: Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983 apa: Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F., … Nagata, Y. (2019). Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters, 10, 4914–4919. https://doi.org/10.1021/acs.jpclett.9b01983 bibtex: '@article{Ohto_Dodia_Xu_Imoto_Tang_Zysk_Kühne_Shigeta_Bonn_Wu_et al._2019, title={Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface}, volume={10}, DOI={10.1021/acs.jpclett.9b01983}, journal={The Journal of Physical Chemistry Letters}, author={Ohto, Tatsuhiko and Dodia, Mayank and Xu, Jianhang and Imoto, Sho and Tang, Fujie and Zysk, Frederik and Kühne, Thomas D. and Shigeta, Yasuteru and Bonn, Mischa and Wu, Xifan and et al.}, year={2019}, pages={4914–4919} }' chicago: 'Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters 10 (2019): 4914–19. https://doi.org/10.1021/acs.jpclett.9b01983.' ieee: T. Ohto et al., “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface,” The Journal of Physical Chemistry Letters, vol. 10, pp. 4914–4919, 2019. mla: Ohto, Tatsuhiko, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.” The Journal of Physical Chemistry Letters, vol. 10, 2019, pp. 4914–19, doi:10.1021/acs.jpclett.9b01983. short: T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta, M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019) 4914–4919. date_created: 2020-01-30T13:14:09Z date_updated: 2022-01-06T06:52:32Z department: - _id: '304' doi: 10.1021/acs.jpclett.9b01983 intvolume: ' 10' language: - iso: eng page: 4914-4919 publication: The Journal of Physical Chemistry Letters publication_identifier: issn: - 1948-7185 - 1948-7185 publication_status: published status: public title: Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface type: journal_article user_id: '71692' volume: 10 year: '2019' ... --- _id: '15739' author: - first_name: Sam full_name: Azadi, Sam last_name: Azadi - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen. Physical Review B. 2019;100:155103-155105. doi:10.1103/physrevb.100.155103 apa: Azadi, S., & Kühne, T. D. (2019). Unconventional phase III of high-pressure solid hydrogen. Physical Review B, 100, 155103–155105. https://doi.org/10.1103/physrevb.100.155103 bibtex: '@article{Azadi_Kühne_2019, title={Unconventional phase III of high-pressure solid hydrogen}, volume={100}, DOI={10.1103/physrevb.100.155103}, journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas D.}, year={2019}, pages={155103–5} }' chicago: 'Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” Physical Review B 100 (2019): 155103–5. https://doi.org/10.1103/physrevb.100.155103.' ieee: S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019. mla: Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” Physical Review B, vol. 100, 2019, pp. 155103–05, doi:10.1103/physrevb.100.155103. short: S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5. date_created: 2020-01-30T13:20:33Z date_updated: 2022-01-06T06:52:32Z department: - _id: '304' doi: 10.1103/physrevb.100.155103 intvolume: ' 100' language: - iso: eng page: 155103-5 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Unconventional phase III of high-pressure solid hydrogen type: journal_article user_id: '71692' volume: 100 year: '2019' ... --- _id: '15740' author: - first_name: Maxim full_name: Guc, Maxim last_name: Guc - first_name: Tim full_name: Kodalle, Tim last_name: Kodalle - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Hossein full_name: Mirhosseini, Hossein last_name: Mirhosseini - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Ignacio full_name: Becerril-Romero, Ignacio last_name: Becerril-Romero - first_name: Alejandro full_name: Pérez-Rodríguez, Alejandro last_name: Pérez-Rodríguez - first_name: Christian A. full_name: Kaufmann, Christian A. last_name: Kaufmann - first_name: Victor full_name: Izquierdo-Roca, Victor last_name: Izquierdo-Roca citation: ama: 'Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781' apa: 'Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 124, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781' bibtex: '@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, volume={124}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }' chicago: 'Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C 124 (2019): 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.' ieee: 'M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, vol. 124, pp. 1285–1291, 2019.' mla: 'Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.' short: M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291. date_created: 2020-01-30T13:23:09Z date_updated: 2022-01-06T06:52:32Z department: - _id: '304' doi: 10.1021/acs.jpcc.9b08781 intvolume: ' 124' language: - iso: eng page: 1285-1291 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published status: public title: 'Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations' type: journal_article user_id: '71051' volume: 124 year: '2019' ... --- _id: '16320' author: - first_name: Patrick full_name: Müller, Patrick id: '54037' last_name: Müller orcid: 0000-0003-1103-4073 - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Ulrich full_name: Flörke, Ulrich last_name: Flörke - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer citation: ama: Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019:3575-3581. doi:10.1021/acs.jpca.9b00463 apa: Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A, 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463 bibtex: '@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, DOI={10.1021/acs.jpca.9b00463}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }' chicago: Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, 3575–81. https://doi.org/10.1021/acs.jpca.9b00463. ieee: P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, pp. 3575–3581, 2019. mla: Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463. short: P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A (2019) 3575–3581. date_created: 2020-03-23T10:58:15Z date_updated: 2022-01-06T06:52:48Z department: - _id: '35' - _id: '306' - _id: '304' doi: 10.1021/acs.jpca.9b00463 language: - iso: eng page: 3575-3581 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry A publication_identifier: issn: - 1089-5639 - 1520-5215 publication_status: published status: public title: Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes type: journal_article user_id: '54038' year: '2019' ... --- _id: '16327' author: - first_name: Patrick full_name: Müller, Patrick id: '54037' last_name: Müller orcid: 0000-0003-1103-4073 citation: ama: 'Müller P.   Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn; 2019. doi:10.17619/UNIPB/1-705' apa: 'Müller, P. (2019).   Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn. https://doi.org/10.17619/UNIPB/1-705' bibtex: '@book{Müller_2019, place={Paderborn}, title={  Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]}, DOI={10.17619/UNIPB/1-705}, author={Müller, Patrick}, year={2019} }' chicago: 'Müller, Patrick.   Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019. https://doi.org/10.17619/UNIPB/1-705.' ieee: 'P. Müller,   Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn, 2019.' mla: 'Müller, Patrick.   Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. 2019, doi:10.17619/UNIPB/1-705.' short: 'P. Müller,   Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], Paderborn, 2019.' date_created: 2020-03-23T11:10:56Z date_updated: 2022-01-06T06:52:49Z department: - _id: '43' - _id: '35' - _id: '306' - _id: '304' doi: 10.17619/UNIPB/1-705 language: - iso: eng main_file_link: - url: https://digital.ub.uni-paderborn.de/hs/id/3103462 place: Paderborn project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing status: public supervisor: - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer title: "\t Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]" type: dissertation user_id: '54038' year: '2019' ... --- _id: '13211' author: - first_name: Tim full_name: Kodalle, Tim last_name: Kodalle - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Tobias full_name: Bertram, Tobias last_name: Bertram - first_name: Natalia full_name: Maticiuc, Natalia last_name: Maticiuc - first_name: Hasan A full_name: Yetkin, Hasan A last_name: Yetkin - first_name: René full_name: Gunder, René last_name: Gunder - first_name: Rutger full_name: Schlatmann, Rutger last_name: Schlatmann - first_name: Thomas D full_name: Kühne, Thomas D last_name: Kühne - first_name: Christian A full_name: Kaufmann, Christian A last_name: Kaufmann - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 citation: ama: Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564 apa: Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3), 1800564. https://doi.org/10.1002/pssr.201800564 bibtex: '@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019, title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={10.1002/pssr.201800564}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley & Sons, Ltd}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein}, year={2019}, pages={1800564} }' chicago: 'Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564. https://doi.org/10.1002/pssr.201800564.' ieee: T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019. mla: Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, John Wiley & Sons, Ltd, 2019, p. 1800564, doi:10.1002/pssr.201800564. short: T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564. date_created: 2019-09-13T12:53:03Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/pssr.201800564 intvolume: ' 13' issue: '3' language: - iso: eng page: '1800564' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: physica status solidi (RRL)--Rapid Research Letters publication_status: published publisher: John Wiley & Sons, Ltd status: public title: Properties of Co-Evaporated RbInSe2 Thin Films type: journal_article user_id: '71692' volume: 13 year: '2019' ... --- _id: '13225' abstract: - lang: eng text: Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water. author: - first_name: Timothy full_name: Clark, Timothy last_name: Clark - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839 apa: Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0), 1–6. https://doi.org/10.1002/cphc.201900839 bibtex: '@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }' chicago: 'Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem 20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.' ieee: T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019. mla: Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp. 1–6, doi:10.1002/cphc.201900839. short: T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6. date_created: 2019-09-13T13:41:57Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/cphc.201900839 intvolume: ' 20' issue: '0' keyword: - ab initio calculations - bond theory - hydrogen bonds - isotope effects - solvent effects language: - iso: eng page: 1-6 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: ChemPhysChem publication_status: published status: public title: Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O type: journal_article user_id: '71692' volume: 20 year: '2019' ... --- _id: '13232' author: - first_name: 'Naveen Kumar ' full_name: 'Kaliannan, Naveen Kumar ' last_name: Kaliannan - first_name: Andres full_name: Henao Aristizabal, Andres last_name: Henao Aristizabal - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Frederik full_name: Zysk, Frederik last_name: Zysk - first_name: Tatsuhiko full_name: Ohto, Tatsuhiko last_name: Ohto - first_name: Yuki full_name: Nagata, Yuki last_name: Nagata - first_name: Thomas full_name: D. Kühne, Thomas last_name: D. Kühne citation: ama: Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics. 2019;0(0):1-10. doi:10.1080/00268976.2019.1620358 apa: Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., & D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics, 0(0), 1–10. https://doi.org/10.1080/00268976.2019.1620358 bibtex: '@article{Kaliannan_Henao Aristizabal_Wiebeler_Zysk_Ohto_Nagata_D. Kühne_2019, title={Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}, volume={0}, DOI={10.1080/00268976.2019.1620358}, number={0}, journal={Molecular Physics}, publisher={Taylor & Francis}, author={Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}, year={2019}, pages={1–10} }' chicago: 'Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics 0, no. 0 (2019): 1–10. https://doi.org/10.1080/00268976.2019.1620358.' ieee: N. K. Kaliannan et al., “Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface,” Molecular Physics, vol. 0, no. 0, pp. 1–10, 2019. mla: Kaliannan, Naveen Kumar, et al. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.” Molecular Physics, vol. 0, no. 0, Taylor & Francis, 2019, pp. 1–10, doi:10.1080/00268976.2019.1620358. short: N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10. date_created: 2019-09-16T10:26:49Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1080/00268976.2019.1620358 issue: '0' language: - iso: eng page: 1-10 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Molecular Physics publication_status: published publisher: Taylor & Francis status: public title: Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface type: journal_article user_id: '71692' volume: '0' year: '2019' ... --- _id: '13233' author: - first_name: Patrick full_name: Müller, Patrick last_name: Müller - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Ulrich full_name: Flörke, Ulrich last_name: Flörke - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Matthias full_name: Bauer, Matthias last_name: Bauer citation: ama: Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019;123(16):3575-3581. doi:10.1021/acs.jpca.9b00463 apa: Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., & Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A, 123(16), 3575–3581. https://doi.org/10.1021/acs.jpca.9b00463 bibtex: '@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}, volume={123}, DOI={10.1021/acs.jpca.9b00463}, number={16}, journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}, year={2019}, pages={3575–3581} }' chicago: 'Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A 123, no. 16 (2019): 3575–81. https://doi.org/10.1021/acs.jpca.9b00463.' ieee: P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes,” The Journal of Physical Chemistry A, vol. 123, no. 16, pp. 3575–3581, 2019. mla: Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” The Journal of Physical Chemistry A, vol. 123, no. 16, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463. short: P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581. date_created: 2019-09-16T10:32:41Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1021/acs.jpca.9b00463 intvolume: ' 123' issue: '16' language: - iso: eng page: 3575-3581 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry A publication_status: published status: public title: Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes type: journal_article user_id: '71692' volume: 123 year: '2019' ... --- _id: '13236' abstract: - lang: eng text: Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles. author: - first_name: Ralf full_name: Walczak, Ralf last_name: Walczak - first_name: Aleksandr full_name: Savateev, Aleksandr last_name: Savateev - first_name: Julian Joachim full_name: Heske, Julian Joachim id: '53238' last_name: Heske - first_name: Nadezda V. full_name: Tarakina, Nadezda V. last_name: Tarakina - first_name: Sudhir full_name: Sahoo, Sudhir last_name: Sahoo - first_name: Jan D. full_name: Epping, Jan D. last_name: Epping - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Bogdan full_name: Kurpil, Bogdan last_name: Kurpil - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Martin full_name: Oschatz, Martin last_name: Oschatz citation: ama: Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F apa: Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. https://doi.org/10.1039/C9SE00486F bibtex: '@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={10.1039/C9SE00486F}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }' chicago: Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, 2019. https://doi.org/10.1039/C9SE00486F. ieee: R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019. mla: Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, The Royal Society of Chemistry, 2019, doi:10.1039/C9SE00486F. short: R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019). date_created: 2019-09-16T10:39:25Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1039/C9SE00486F language: - iso: eng page: '-' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Sustainable Energy Fuels publication_status: published publisher: The Royal Society of Chemistry status: public title: Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design type: journal_article user_id: '71692' year: '2019' ... --- _id: '13237' author: - first_name: Hossam full_name: Elgabarty, Hossam last_name: Elgabarty - first_name: Naveen Kumar full_name: Kaliannan, Naveen Kumar last_name: Kaliannan - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9:10002. doi:10.1038/s41598-019-46449-5 apa: Elgabarty, H., Kaliannan, N. K., & Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9, 10002. https://doi.org/10.1038/s41598-019-46449-5 bibtex: '@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, journal={Scientific Reports}, author={Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}, year={2019}, pages={10002} }' chicago: 'Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9 (2019): 10002. https://doi.org/10.1038/s41598-019-46449-5.' ieee: H. Elgabarty, N. K. Kaliannan, and T. D. Kühne, “Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, p. 10002, 2019. mla: Elgabarty, Hossam, et al. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, 2019, p. 10002, doi:10.1038/s41598-019-46449-5. short: H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002. date_created: 2019-09-16T10:48:03Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1038/s41598-019-46449-5 language: - iso: eng page: '10002' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Scientific Reports publication_status: published status: public title: Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse type: journal_article user_id: '71692' volume: ' 9' year: '2019' ... --- _id: '13230' abstract: - lang: eng text: The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied. In this work, three grain boundary models, one coherent twin boundary and two twin boundaries with dislocation cores, are considered. Total energy calculations show that all alkali metals tend to segregate at the grain boundaries. In addition, the segregation of alkali atoms is more pronounced at the grain boundaries with the dislocation cores. The diffusion of alkali metals along and near grain boundaries is studied as well. The results show that the diffusion of alkali atoms in the grain boundary models is faster than within the bulk. In addition, the ion exchange between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at the grain boundaries and the increase of the Na concentration in the bulk. While the effects of Na and Rb point defects on the electronic structure of the grain boundary with the anion-core dislocation are similar, Rb atoms passivate the grain boundary with the cation-core dislocation more effectively than Na. This can explain the further improvement of the solar cell performance after the RbF-postdeposition treatment. article_type: original author: - first_name: Manjusha full_name: ' Chugh, Manjusha' last_name: ' Chugh' - first_name: ' Thomas D.' full_name: Kühne, Thomas D. last_name: Kühne - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 citation: ama: Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158 apa: Chugh, M., Kühne, Thomas D., & Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces, 11(16), 14821−14829. https://doi.org/10.1021/acsami.9b02158 bibtex: '@article{ Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, volume={11}, DOI={10.1021/acsami.9b02158}, number={16}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society}, author={ Chugh, Manjusha and Kühne, Thomas D. and Mirhosseini, Hossein}, year={2019}, pages={14821−14829} }' chicago: 'Chugh, Manjusha, Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces 11, no. 16 (2019): 14821−14829. https://doi.org/10.1021/acsami.9b02158.' ieee: 'M. Chugh, Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, vol. 11, no. 16, p. 14821−14829, 2019, doi: 10.1021/acsami.9b02158.' mla: Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, vol. 11, no. 16, American Chemical Society, 2019, p. 14821−14829, doi:10.1021/acsami.9b02158. short: M. Chugh, Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials & Interfaces 11 (2019) 14821−14829. date_created: 2019-09-16T10:18:18Z date_updated: 2022-07-21T09:45:19Z department: - _id: '304' doi: 10.1021/acsami.9b02158 intvolume: ' 11' issue: '16' language: - iso: eng page: 14821−14829 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: ACS Applied Materials & Interfaces publication_status: published publisher: American Chemical Society status: public title: Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries type: journal_article user_id: '71051' volume: 11 year: '2019' ... --- _id: '21' abstract: - lang: eng text: "We address the general mathematical problem of computing the inverse p-th\r\nroot of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric positive definite matrices is presented. We show that the order of\r\nconvergence is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads to an even faster convergence. In this way, a better performance\r\nthan with previously known iteration schemes is achieved. The efficiency of the\r\niterative functions is demonstrated for various matrices with different\r\ndensities, condition numbers and spectral radii." author: - first_name: Dorothee full_name: Richters, Dorothee last_name: Richters - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Andrea full_name: Walther, Andrea last_name: Walther - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053 apa: Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585. https://doi.org/10.4208/cicp.OA-2018-0053 bibtex: '@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={10.4208/cicp.OA-2018-0053}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }' chicago: 'Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics 25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.' ieee: 'D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi: 10.4208/cicp.OA-2018-0053.' mla: Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053. short: D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585. date_created: 2017-07-25T14:48:26Z date_updated: 2023-09-26T11:45:02Z department: - _id: '27' - _id: '518' - _id: '304' - _id: '104' doi: 10.4208/cicp.OA-2018-0053 external_id: arxiv: - '1703.02456' intvolume: ' 25' issue: '2' language: - iso: eng page: 564-585 project: - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Communications in Computational Physics publisher: Global Science Press quality_controlled: '1' status: public title: A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices type: journal_article user_id: '15278' volume: 25 year: '2019' ... --- _id: '20' abstract: - lang: eng text: "Approximate computing has shown to provide new ways to improve performance\r\nand power consumption of error-resilient applications. While many of these\r\napplications can be found in image processing, data classification or machine\r\nlearning, we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing the self-correcting behavior of iterative algorithms, we\r\nshow that approximate computing can be applied to the calculation of inverse\r\nmatrix p-th roots which are required in many applications in scientific\r\ncomputing. Results show great opportunities to reduce the computational effort\r\nand bandwidth required for the execution of the discussed algorithm, especially\r\nwhen targeting special accelerator hardware." author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923 apa: Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923 bibtex: '@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }' chicago: 'Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.' ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2, pp. 33–36, 2018. mla: Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:10.1109/LES.2017.2760923. short: M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36. date_created: 2017-07-25T14:41:08Z date_updated: 2022-01-06T06:54:18Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1109/LES.2017.2760923 external_id: arxiv: - '1703.02283' intvolume: ' 10' issue: '2' language: - iso: eng page: ' 33-36' project: - _id: '32' grant_number: PL 595/2-1 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Embedded Systems Letters publication_identifier: eissn: - 1943-0671 issn: - 1943-0663 publication_status: published publisher: IEEE status: public title: Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots type: journal_article user_id: '16153' volume: 10 year: '2018' ... --- _id: '13209' abstract: - lang: eng text: We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface. author: - first_name: Sudhir full_name: Sahoo, Sudhir last_name: Sahoo - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 citation: ama: Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709 apa: Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709 bibtex: '@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={10.1021/acs.jpcc.8b06709}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }' chicago: 'Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C 122, no. 37 (2018): 21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.' ieee: 'S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi: 10.1021/acs.jpcc.8b06709.' mla: Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C, vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709. short: S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209. date_created: 2019-09-13T12:53:01Z date_updated: 2022-07-21T09:43:25Z department: - _id: '304' doi: 10.1021/acs.jpcc.8b06709 intvolume: ' 122' issue: '37' language: - iso: eng page: 21202-21209 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: J. Phys. Chem. C publication_status: published status: public title: Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water type: journal_article user_id: '71051' volume: 122 year: '2018' ... --- _id: '13210' abstract: - lang: eng text: In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs. author: - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya id: '71692' last_name: Kormath Madam Raghupathy orcid: https://orcid.org/0000-0003-4667-9744 - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Claudia full_name: Felser, Claudia last_name: Felser - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 citation: ama: Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719 apa: Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719 bibtex: '@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={10.1021/acs.chemmater.8b02719}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }' chicago: 'Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials 30, no. 19 (2018): 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.' ieee: 'R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.' mla: Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719. short: R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800. date_created: 2019-09-13T12:53:02Z date_updated: 2022-07-21T09:42:32Z department: - _id: '304' doi: 10.1021/acs.chemmater.8b02719 intvolume: ' 30' issue: '19' language: - iso: eng page: 6794-6800 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Chemistry of Materials publication_status: published publisher: American Chemical Society status: public title: Database screening of ternary chalcogenides for p-type transparent conductors type: journal_article user_id: '71051' volume: 30 year: '2018' ... --- _id: '13405' author: - first_name: Patrick full_name: Müller, Patrick last_name: Müller - first_name: Kristof full_name: Karhan, Kristof last_name: Karhan - first_name: Matthias full_name: Krack, Matthias last_name: Krack - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Matthias full_name: Bauer, Matthias last_name: Bauer - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641 apa: Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., & Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716. https://doi.org/10.1002/jcc.25641 bibtex: '@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={10.1002/jcc.25641}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }' chicago: Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, 712–16. https://doi.org/10.1002/jcc.25641. ieee: 'P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” Journal of Computational Chemistry, pp. 712–716, 2018, doi: 10.1002/jcc.25641.' mla: Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” Journal of Computational Chemistry, 2018, pp. 712–16, doi:10.1002/jcc.25641. short: P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716. date_created: 2019-09-20T10:59:43Z date_updated: 2023-04-20T14:24:11Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '306' - _id: '304' - _id: '35' doi: 10.1002/jcc.25641 language: - iso: eng page: 712-716 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes type: journal_article user_id: '16199' year: '2018' ... --- _id: '1590' abstract: - lang: eng text: "We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution." author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Stephan full_name: Mohr, Stephan last_name: Mohr - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231' apa: Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. https://doi.org/10.1145/3218176.3218231 bibtex: '@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }' chicago: 'Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.' ieee: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.' mla: Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231. short: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.' conference: end_date: 2018-07-04 location: Basel, Switzerland name: Platform for Advanced Scientific Computing Conference (PASC) start_date: 2018-07-02 date_created: 2018-03-22T10:53:01Z date_updated: 2023-09-26T11:48:12Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1145/3218176.3218231 external_id: arxiv: - '1710.10899' keyword: - approximate computing - linear algebra - matrix inversion - matrix p-th roots - numeric algorithm - parallel computing language: - iso: eng place: New York, NY, USA project: - _id: '32' grant_number: PL 595/2-1 / 320898746 name: Performance and Efficiency in HPC with Custom Computing - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Proc. Platform for Advanced Scientific Computing (PASC) Conference publication_identifier: isbn: - 978-1-4503-5891-0/18/07 publisher: ACM quality_controlled: '1' status: public title: A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices type: conference user_id: '15278' year: '2018' ... --- _id: '13238' abstract: - lang: eng text: A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc. author: - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Uwe full_name: Gerstmann, Uwe last_name: Gerstmann - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wolf G. full_name: Schmidt, Wolf G. last_name: Schmidt citation: ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878 apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282. https://doi.org/10.1002/jcc.24878 bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}, volume={38}, DOI={10.1002/jcc.24878}, number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282} }' chicago: 'Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017): 2276–82. https://doi.org/10.1002/jcc.24878.' ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282, 2017. mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878. short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282. date_created: 2019-09-16T12:39:15Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/jcc.24878 intvolume: ' 38' issue: '26' keyword: - density functional theory - bonding - crystal orbital Hamilton population - indium nanowires - phase transition language: - iso: eng page: 2276-2282 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_status: published status: public title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition type: journal_article user_id: '71692' volume: 38 year: '2017' ... --- _id: '13239' author: - first_name: ' Sam ' full_name: 'Azadi, Sam ' last_name: Azadi - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Azadi Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836 apa: Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503. https://doi.org/10.1063/1.4976836 bibtex: '@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and Kühne, Thomas D.}, year={2017}, pages={084503} }' chicago: 'Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no. 8 (2017): 084503. https://doi.org/10.1063/1.4976836.' ieee: Sam Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503, 2017. mla: Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics, vol. 146, no. 8, 2017, p. 084503, doi:10.1063/1.4976836. short: Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503. date_created: 2019-09-16T12:51:16Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1063/1.4976836 intvolume: ' 146' issue: '8' language: - iso: eng page: '084503' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Chemical Physics publication_status: published status: public title: High-pressure hydrogen sulfide by diffusion quantum Monte Carlo type: journal_article user_id: '71692' volume: 146 year: '2017' ... --- _id: '13417' author: - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878 apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878 bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }' chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878. ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017. mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878. short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282. date_created: 2019-09-20T11:56:58Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '304' doi: 10.1002/jcc.24878 funded_apc: '1' language: - iso: eng page: 2276-2282 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition type: journal_article user_id: '16199' year: '2017' ... --- _id: '16319' author: - first_name: Peter full_name: Zimmer, Peter last_name: Zimmer - first_name: Patrick full_name: Müller, Patrick id: '54037' last_name: Müller orcid: 0000-0003-1103-4073 - first_name: Lukas full_name: Burkhardt, Lukas id: '54038' last_name: Burkhardt orcid: 0000-0003-0747-9811 - first_name: Rahel full_name: Schepper, Rahel last_name: Schepper - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Fabian full_name: Dietrich, Fabian last_name: Dietrich - first_name: Ulrich full_name: Flörke, Ulrich last_name: Flörke - first_name: Stefan full_name: Mangold, Stefan last_name: Mangold - first_name: Markus full_name: Gerhards, Markus last_name: Gerhards - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064 apa: Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., & Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry, 1504–1509. https://doi.org/10.1002/ejic.201700064 bibtex: '@article{Zimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et al._2017, title={N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction}, DOI={10.1002/ejic.201700064}, journal={European Journal of Inorganic Chemistry}, author={Zimmer, Peter and Müller, Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus and et al.}, year={2017}, pages={1504–1509} }' chicago: Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba, Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064. ieee: 'P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,” European Journal of Inorganic Chemistry, pp. 1504–1509, 2017, doi: 10.1002/ejic.201700064.' mla: Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry, 2017, pp. 1504–09, doi:10.1002/ejic.201700064. short: P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509. date_created: 2020-03-23T10:40:43Z date_updated: 2023-08-09T12:53:31Z department: - _id: '43' - _id: '306' - _id: '304' - _id: '35' doi: 10.1002/ejic.201700064 language: - iso: eng page: 1504-1509 publication: European Journal of Inorganic Chemistry publication_identifier: issn: - 1434-1948 publication_status: published status: public title: N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction type: journal_article user_id: '48467' year: '2017' ... --- _id: '13240' abstract: - lang: eng text: Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long-range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values. © 2016 Wiley Periodicals, Inc. author: - first_name: Pouya full_name: Partovi-Azar, Pouya last_name: Partovi-Azar - first_name: Matthias full_name: Berg, Matthias last_name: Berg - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry. 2016;116(15):1160-1165. doi:10.1002/qua.25150 apa: Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry, 116(15), 1160–1165. https://doi.org/10.1002/qua.25150 bibtex: '@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory}, volume={116}, DOI={10.1002/qua.25150}, number={15}, journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165} }' chicago: 'Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016): 1160–65. https://doi.org/10.1002/qua.25150.' ieee: P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory,” International Journal of Quantum Chemistry, vol. 116, no. 15, pp. 1160–1165, 2016. mla: Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.” International Journal of Quantum Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150. short: P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165. date_created: 2019-09-16T12:52:43Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/qua.25150 intvolume: ' 116' issue: '15' keyword: - Wannier orbitals - Van der Waals interactions - density functional theory - quantum harmonic oscillator language: - iso: eng page: 1160-1165 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: International Journal of Quantum Chemistry publication_status: published status: public title: Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory type: journal_article user_id: '71692' volume: 116 year: '2016' ... --- _id: '13241' abstract: - lang: eng text: The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc. author: - first_name: Andreas full_name: Köster, Andreas last_name: Köster - first_name: Thomas full_name: Spura, Thomas last_name: Spura - first_name: Gábor full_name: Rutkai, Gábor last_name: Rutkai - first_name: Jan full_name: Kessler, Jan last_name: Kessler - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Jadran full_name: Vrabec, Jadran last_name: Vrabec - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398 apa: Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., & Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398 bibtex: '@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398}, number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }' chicago: 'Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.' ieee: A. Köster et al., “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” Journal of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016. mla: Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398. short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838. date_created: 2019-09-16T12:53:28Z date_updated: 2022-01-06T06:51:31Z department: - _id: '304' doi: 10.1002/jcc.24398 intvolume: ' 37' issue: '19' keyword: - liquid water - force matching - ab initio - molecular dynamics - Monte Carlo language: - iso: eng page: 1828-1838 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_status: published status: public title: Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations type: journal_article user_id: '71692' volume: 37 year: '2016' ... --- _id: '45766' article_number: '043305' author: - first_name: Christopher full_name: John, Christopher last_name: John - first_name: Thomas full_name: Spura, Thomas last_name: Spura - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: ama: 'John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.' apa: 'John, C., Spura, T., & Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93, Article 043305.' bibtex: '@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics}, volume={93}, number={043305}, journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne, Thomas D.}, year={2016} }' chicago: 'John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E 93 (2016).' ieee: 'C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305, 2016.' mla: 'John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E, vol. 93, 043305, 2016.' short: C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016). date_created: 2023-06-26T08:11:59Z date_updated: 2023-06-26T08:12:06Z department: - _id: '304' intvolume: ' 93' language: - iso: eng publication: Phys. Rev. E status: public title: 'Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics' type: journal_article user_id: '14931' volume: 93 year: '2016' ... --- _id: '25' author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.' apa: Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC). bibtex: '@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }' chicago: Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016. ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016. mla: Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop on Approximate Computing (AC), 2016. short: 'M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.' date_created: 2017-07-26T15:02:20Z date_updated: 2023-09-26T13:25:17Z department: - _id: '27' - _id: '518' - _id: '304' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Workshop on Approximate Computing (AC) quality_controlled: '1' status: public title: Using Approximate Computing in Scientific Codes type: conference user_id: '15278' year: '2016' ... --- _id: '34310' article_number: '8318' author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: ama: Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318 apa: Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318 bibtex: '@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}, volume={6}, DOI={10.1038/ncomms9318}, number={18318}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}, year={2015} }' chicago: Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318. ieee: 'H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.' mla: Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318. short: H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015). date_created: 2022-12-09T12:16:04Z date_updated: 2023-06-26T07:56:31Z department: - _id: '304' doi: 10.1038/ncomms9318 intvolume: ' 6' issue: '1' keyword: - General Physics and Astronomy - General Biochemistry - Genetics and Molecular Biology - General Chemistry language: - iso: eng publication: Nature Communications publication_identifier: issn: - 2041-1723 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments type: journal_article user_id: '14931' volume: 6 year: '2015' ... --- _id: '45767' article_number: '053304' author: - first_name: Francesco full_name: Calcavecchia, Francesco last_name: Calcavecchia - first_name: Francesco full_name: Pederiva, Francesco last_name: Pederiva - first_name: Malvin H. full_name: Kalos, Malvin H. last_name: Kalos - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne citation: ama: Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90. apa: Calcavecchia, F., Pederiva, F., Kalos, M. H., & Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. Phys. Rev. E, 90, Article 053304. bibtex: '@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys. Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}, year={2014} }' chicago: Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E 90 (2014). ieee: F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014. mla: Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E, vol. 90, 053304, 2014. short: F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014). date_created: 2023-06-26T08:16:46Z date_updated: 2023-06-26T08:16:54Z department: - _id: '304' intvolume: ' 90' language: - iso: eng publication: Phys. Rev. E status: public title: Sign problem of the fermionic shadow wave function type: journal_article user_id: '14931' volume: 90 year: '2014' ... --- _id: '45768' article_number: '34109' author: - first_name: 'Dorothee ' full_name: 'Richters, Dorothee ' last_name: Richters citation: ama: Richters D. Self-consistent field theory based molecular dynamics with linear system-size scaling. J Chem Phys. 2014;140. apa: Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109. bibtex: '@article{Richters_2014, title={Self-consistent field theory based molecular dynamics with linear system-size scaling}, volume={140}, number={34109}, journal={J. Chem. Phys.}, author={Richters, Dorothee }, year={2014} }' chicago: Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014). ieee: D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014. mla: Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014. short: D. Richters, J. Chem. Phys. 140 (2014). date_created: 2023-06-26T08:20:01Z date_updated: 2023-06-26T08:20:45Z department: - _id: '304' intvolume: ' 140' language: - iso: eng publication: J. Chem. Phys. status: public title: Self-consistent field theory based molecular dynamics with linear system-size scaling type: journal_article user_id: '14931' volume: 140 year: '2014' ... --- _id: '45769' article_number: '1450' author: - first_name: Thomas D. full_name: Kühne, Thomas D. id: '49079' last_name: Kühne - first_name: Rustam Z. full_name: Khaliullin, Rustam Z. last_name: Khaliullin citation: ama: Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4. apa: Kühne, T. D., & Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450. bibtex: '@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450}, journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.}, year={2013} }' chicago: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun. 4 (2013). ieee: T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water,” Nature Commun., vol. 4, Art. no. 1450, 2013. mla: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun., vol. 4, 1450, 2013. short: T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013). date_created: 2023-06-26T08:23:49Z date_updated: 2023-06-26T08:24:15Z department: - _id: '304' intvolume: ' 4' language: - iso: eng publication: Nature Commun. status: public title: Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water type: journal_article user_id: '14931' volume: 4 year: '2013' ...