--- _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: '34302' abstract: - lang: eng text: Energy flow in the hydrogen bonding network of water is traced by resonant terahertz excitation and off-resonant optical probing. author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - 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 full_name: Kühne, Thomas id: '49079' last_name: Kühne - 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., Netz, R. R., Wolf, M., Kühne, T., & 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_Kühne_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 (AAAS)}, 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 Kühne, Thomas 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 Kühne, 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, doi: 10.1126/sciadv.aay7074.' 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 (AAAS), 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. Kühne, M. Sajadi, Science Advances 6 (2020). date_created: 2022-12-09T12:09:29Z date_updated: 2022-12-09T12:20:59Z doi: 10.1126/sciadv.aay7074 intvolume: ' 6' issue: '17' keyword: - Multidisciplinary language: - iso: eng publication: Science Advances publication_identifier: issn: - 2375-2548 publication_status: published publisher: American Association for the Advancement of Science (AAAS) status: public title: Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation type: journal_article user_id: '60250' volume: 6 year: '2020' ... --- _id: '34301' abstract: - lang: eng text: "

\r\n\t\t\t\t\t\tAb initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

" author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: 'Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g' apa: 'Elgabarty, H., & Kühne, T. (2020). Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics, 22(19), 10397–10411. https://doi.org/10.1039/c9cp06960g' bibtex: '@article{Elgabarty_Kühne_2020, title={Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences}, volume={22}, DOI={10.1039/c9cp06960g}, number={19}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Elgabarty, Hossam and Kühne, Thomas}, year={2020}, pages={10397–10411} }' chicago: 'Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics 22, no. 19 (2020): 10397–411. https://doi.org/10.1039/c9cp06960g.' ieee: 'H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.' mla: 'Elgabarty, Hossam, and Thomas Kühne. “Tumbling with a Limp: Local Asymmetry in Water’s Hydrogen Bond Network and Its Consequences.” Physical Chemistry Chemical Physics, vol. 22, no. 19, Royal Society of Chemistry (RSC), 2020, pp. 10397–411, doi:10.1039/c9cp06960g.' short: H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411. date_created: 2022-12-09T12:08:32Z date_updated: 2022-12-09T12:21:13Z doi: 10.1039/c9cp06960g intvolume: ' 22' issue: '19' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng page: 10397-10411 publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: 'Tumbling with a limp: local asymmetry in water''s hydrogen bond network and its consequences' type: journal_article user_id: '60250' volume: 22 year: '2020' ... --- _id: '33646' article_number: '148085' author: - first_name: I. full_name: Majumdar, I. last_name: Majumdar - first_name: S.K. full_name: Sahoo, S.K. last_name: Sahoo - first_name: V. full_name: Parvan, V. last_name: Parvan - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 - first_name: B. full_name: Chacko, B. last_name: Chacko - first_name: Y. full_name: Wang, Y. last_name: Wang - first_name: D. full_name: Greiner, D. last_name: Greiner - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: R. full_name: Schlatmann, R. last_name: Schlatmann - first_name: I. full_name: Lauermann, I. last_name: Lauermann citation: ama: 'Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085' apa: 'Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., & Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085. https://doi.org/10.1016/j.apsusc.2020.148085' bibtex: '@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}, volume={538}, DOI={10.1016/j.apsusc.2020.148085}, number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}, year={2020} }' chicago: 'Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science 538 (2020). https://doi.org/10.1016/j.apsusc.2020.148085.' ieee: 'I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,” Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.' mla: 'Majumdar, I., et al. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science, vol. 538, 148085, Elsevier BV, 2020, doi:10.1016/j.apsusc.2020.148085.' short: I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020). date_created: 2022-10-10T08:12:36Z date_updated: 2022-10-10T08:13:14Z department: - _id: '613' doi: 10.1016/j.apsusc.2020.148085 intvolume: ' 538' 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 status: public title: 'Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study' type: journal_article user_id: '71051' volume: 538 year: '2020' ... --- _id: '33647' author: - first_name: Janina full_name: Kossmann, Janina last_name: Kossmann - first_name: Diana full_name: Piankova, Diana last_name: Piankova - first_name: Nadezda V. full_name: Tarakina, Nadezda V. last_name: Tarakina - 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 - first_name: Johannes full_name: Schmidt, Johannes last_name: Schmidt - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Nieves full_name: López-Salas, Nieves last_name: López-Salas citation: ama: Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047 apa: Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., & López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047 bibtex: '@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={10.1016/j.carbon.2020.10.047}, journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020}, pages={497–505} }' chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2020): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047.' ieee: 'J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2020, doi: 10.1016/j.carbon.2020.10.047.' mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, Elsevier BV, 2020, pp. 497–505, doi:10.1016/j.carbon.2020.10.047. short: J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505. date_created: 2022-10-10T08:13:31Z date_updated: 2022-10-10T08:13:47Z department: - _id: '613' doi: 10.1016/j.carbon.2020.10.047 intvolume: ' 172' keyword: - General Chemistry - General Materials Science language: - iso: eng page: 497-505 publication: Carbon publication_identifier: issn: - 0008-6223 publication_status: published publisher: Elsevier BV status: public title: Guanine condensates as covalent materials and the concept of cryptopores type: journal_article user_id: '71051' volume: 172 year: '2020' ... --- _id: '41024' article_number: '034101' author: - first_name: Jure full_name: Gujt, Jure last_name: Gujt - first_name: Peter full_name: Zimmer, Peter last_name: Zimmer - first_name: Frederik full_name: Zysk, Frederik id: '14757' last_name: Zysk - first_name: Vicky full_name: Süß, Vicky last_name: Süß - first_name: Claudia full_name: Felser, Claudia last_name: Felser - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008 apa: Gujt, J., Zimmer, P., Zysk, F., Süß, V., Felser, C., Bauer, M., & Kühne, T. (2020). Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics, 7(3), Article 034101. https://doi.org/10.1063/4.0000008 bibtex: '@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}, volume={7}, DOI={10.1063/4.0000008}, number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}, year={2020} }' chicago: Gujt, Jure, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias Bauer, and Thomas Kühne. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics 7, no. 3 (2020). https://doi.org/10.1063/4.0000008. ieee: 'J. Gujt et al., “Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction,” Structural Dynamics, vol. 7, no. 3, Art. no. 034101, 2020, doi: 10.1063/4.0000008.' mla: Gujt, Jure, et al. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics, vol. 7, no. 3, 034101, AIP Publishing, 2020, doi:10.1063/4.0000008. short: J. Gujt, P. Zimmer, F. Zysk, V. Süß, C. Felser, M. Bauer, T. Kühne, Structural Dynamics 7 (2020). date_created: 2023-01-30T17:40:53Z date_updated: 2023-01-31T08:23:35Z department: - _id: '35' - _id: '306' doi: 10.1063/4.0000008 intvolume: ' 7' issue: '3' keyword: - Spectroscopy - Condensed Matter Physics - Instrumentation - Radiation language: - iso: eng publication: Structural Dynamics publication_identifier: issn: - 2329-7778 publication_status: published publisher: AIP Publishing status: public title: Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction type: journal_article user_id: '27611' volume: 7 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: '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: '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: '15723' abstract: - lang: eng text: RbInSe2 is attracting growing interest as a secondary semiconductor compound in Cu(In,Ga)Se2-based solar cells by virtue of the recent investigations on absorber post-deposition treatments with alkali metal salts that have resulted in significant efficiency improvements. However, the detection of the RbInSe2 phase on the surface of chalcopyrite absorbers is very challenging due to its nanometric thickness and the limited information available about its fundamental properties. In this context, this work expounds a detailed analysis of the vibrational properties of RbInSe2 that combines first-principle calculations with multiwavelength Raman scattering spectroscopy and provides a methodology for the detection and identification of very thin layers of this material employing solely optical measurements. As a result, here, we present the classification of the different vibrational modes together with the fingerprint Raman spectra of RbInSe2 thin films measured under five different excitations (close to and far from resonance). The employment of a 442 nm excitation wavelength is found to be the most adequate strategy for the detection and characterization of the RbInSe2 phase in view of its resonance with the band gap of the material and its low penetration depth. Additionally, the purity of the deposited thin films as well as the possible influence of the subjacent layers on the Raman spectra of the compound are also investigated by analyzing the presence of secondary phases and by measuring RbInSe2 thin films deposited onto Mo-coated soda-lime glass, respectively. These results set the basis for the future evaluation of the suitability of Raman spectroscopy as a fast and nondestructive characterization technique for the reliable identification and characterization of the nanometric layers of RbInSe2 in Cu(In,Ga)Se2-based solar cells. 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 last_name: Kormath Madam Raghupathy - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: https://orcid.org/0000-0001-6179-1545 - first_name: Thomas full_name: Kühne, Thomas id: '49079' 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. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781' apa: 'Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., & Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 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}, 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 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 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, 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, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.' mla: 'Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.' short: M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C (2019) 1285–1291. date_created: 2020-01-30T13:06:31Z date_updated: 2022-07-21T09:39:59Z doi: 10.1021/acs.jpcc.9b08781 language: - iso: eng page: 1285-1291 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' year: '2019' ... --- _id: '15726' 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 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 citation: ama: Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158 apa: Chugh, M., Kühne, T., & Mirhosseini, S. H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces, 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}, DOI={10.1021/acsami.9b02158}, journal={ACS Applied Materials & Interfaces}, author={Chugh, Manjusha and Kühne, Thomas and Mirhosseini, S. Hossein}, year={2019}, pages={14821–14829} }' chicago: Chugh, Manjusha, Thomas Kühne, and S. Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, 2019, 14821–29. https://doi.org/10.1021/acsami.9b02158. ieee: 'M. Chugh, T. Kühne, and S. H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, pp. 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, 2019, pp. 14821–29, doi:10.1021/acsami.9b02158. short: M. Chugh, T. Kühne, S.H. Mirhosseini, ACS Applied Materials & Interfaces (2019) 14821–14829. date_created: 2020-01-30T13:07:16Z date_updated: 2022-07-21T09:41:18Z doi: 10.1021/acsami.9b02158 language: - iso: eng page: 14821-14829 publication: ACS Applied Materials & Interfaces publication_identifier: issn: - 1944-8244 - 1944-8252 publication_status: published 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' year: '2019' ... --- _id: '15725' abstract: - lang: eng text: Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion of heavier alkali atoms is limited to the Cu-poor region of the absorber. The key difference between the diffusion of lighter and heavier alkali elements is the energy barrier of the ion exchange between alkali interstitial atoms and Cu. For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange mechanism have comparable energy barriers. Therefore, Na interstitial atoms can diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms like Rb and the further diffusion of these atoms depends on the availability of Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains results in the formation of Cu vacancies which in turn increases the hole concentration in the absorber. In this respect, Na is more efficient than Rb due to the higher concentration of Na substitutional defects in the CuInSe2 grains. article_number: '1900036' 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: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Graeme full_name: Henkelman, Graeme last_name: Henkelman - first_name: Hossein full_name: Mirhosseini, Hossein id: '71051' last_name: Mirhosseini orcid: 0000-0001-6179-1545 citation: ama: Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036 apa: Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., & Mirhosseini, H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations, Article 1900036. https://doi.org/10.1002/adts.201900036 bibtex: '@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations}, DOI={10.1002/adts.201900036}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }' chicago: Kormath Madam Raghupathy, Ramya, Thomas Kühne, Graeme Henkelman, and Hossein Mirhosseini. “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations.” Advanced Theory and Simulations, 2019. https://doi.org/10.1002/adts.201900036. ieee: 'R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations,” Advanced Theory and Simulations, Art. no. 1900036, 2019, doi: 10.1002/adts.201900036.' mla: Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations.” Advanced Theory and Simulations, 1900036, 2019, doi:10.1002/adts.201900036. short: R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019). date_created: 2020-01-30T13:06:56Z date_updated: 2022-07-21T09:40:36Z doi: 10.1002/adts.201900036 language: - iso: eng publication: Advanced Theory and Simulations publication_identifier: issn: - 2513-0390 - 2513-0390 publication_status: published status: public title: Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations type: journal_article user_id: '71051' year: '2019' ... --- _id: '34303' article_number: '10002' author: - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Naveen Kaliannan full_name: Kaliannan, Naveen Kaliannan last_name: Kaliannan - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne citation: ama: Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5 apa: Elgabarty, H., Kaliannan, N. K., & Kühne, T. (2019). Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9(1), Article 10002. https://doi.org/10.1038/s41598-019-46449-5 bibtex: '@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }' chicago: Elgabarty, Hossam, Naveen Kaliannan Kaliannan, and Thomas Kühne. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9, no. 1 (2019). https://doi.org/10.1038/s41598-019-46449-5. ieee: 'H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.' mla: Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:10.1038/s41598-019-46449-5. short: H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019). date_created: 2022-12-09T12:10:38Z date_updated: 2022-12-09T12:20:44Z doi: 10.1038/s41598-019-46449-5 intvolume: ' 9' issue: '1' keyword: - Multidisciplinary language: - iso: eng publication: Scientific Reports publication_identifier: issn: - 2045-2322 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse type: journal_article user_id: '60250' volume: 9 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' ...