--- _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' ...