[{"citation":{"short":"P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 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.” <i>The Journal of Physical Chemistry A</i> 123, no. 16 (2019): 3575–81. <a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">https://doi.org/10.1021/acs.jpca.9b00463</a>.","apa":"Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &#38; Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical Chemistry A</i>, <i>123</i>(16), 3575–3581. <a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">https://doi.org/10.1021/acs.jpca.9b00463</a>","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,” <i>The Journal of Physical Chemistry A</i>, vol. 123, no. 16, pp. 3575–3581, 2019.","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. <i>The Journal of Physical Chemistry A</i>. 2019;123(16):3575-3581. doi:<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>","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={<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>}, 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} }","mla":"Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” <i>The Journal of Physical Chemistry A</i>, vol. 123, no. 16, 2019, pp. 3575–81, doi:<a href=\"https://doi.org/10.1021/acs.jpca.9b00463\">10.1021/acs.jpca.9b00463</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"3575-3581","_id":"13233","user_id":"71692","volume":123,"status":"public","date_created":"2019-09-16T10:32:41Z","type":"journal_article","department":[{"_id":"304"}],"publication":"The Journal of Physical Chemistry A","issue":"16","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpca.9b00463","year":"2019","title":"Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes","author":[{"full_name":"Müller, Patrick","last_name":"Müller","first_name":"Patrick"},{"full_name":"Neuba, Adam","first_name":"Adam","last_name":"Neuba"},{"full_name":"Flörke, Ulrich","last_name":"Flörke","first_name":"Ulrich"},{"last_name":"Henkel","first_name":"Gerald","full_name":"Henkel, Gerald"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"full_name":"Bauer, Matthias","last_name":"Bauer","first_name":"Matthias"}],"publication_status":"published","date_updated":"2022-01-06T06:51:31Z","intvolume":"       123"},{"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-16T10:39:25Z","abstract":[{"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.","lang":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Sustainable Energy Fuels","citation":{"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.” <i>Sustainable Energy Fuels</i>, 2019. <a href=\"https://doi.org/10.1039/C9SE00486F\">https://doi.org/10.1039/C9SE00486F</a>.","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).","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. <i>Sustainable Energy Fuels</i>. <a href=\"https://doi.org/10.1039/C9SE00486F\">https://doi.org/10.1039/C9SE00486F</a>","ieee":"R. Walczak <i>et al.</i>, “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” <i>Sustainable Energy Fuels</i>, 2019.","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. <i>Sustainable Energy Fuels</i>. 2019. doi:<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>","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={<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>}, 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} }","mla":"Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable Energy Fuels</i>, The Royal Society of Chemistry, 2019, doi:<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>."},"user_id":"71692","doi":"10.1039/C9SE00486F","page":"-","_id":"13236","publisher":"The Royal Society of Chemistry","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2022-01-06T06:51:31Z","year":"2019","title":"Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design","status":"public","author":[{"full_name":"Walczak, Ralf","last_name":"Walczak","first_name":"Ralf"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim","id":"53238"},{"last_name":"Tarakina","first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V."},{"full_name":"Sahoo, Sudhir","first_name":"Sudhir","last_name":"Sahoo"},{"last_name":"Epping","first_name":"Jan D.","full_name":"Epping, Jan D."},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"first_name":"Bogdan","last_name":"Kurpil","full_name":"Kurpil, Bogdan"},{"last_name":"Antonietti","first_name":"Markus","full_name":"Antonietti, Markus"},{"first_name":"Martin","last_name":"Oschatz","full_name":"Oschatz, Martin"}]},{"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-16T10:48:03Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Scientific Reports","citation":{"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,” <i>Scientific Reports</i>, vol. 9, p. 10002, 2019.","apa":"Elgabarty, H., Kaliannan, N. K., &#38; Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. <i>Scientific Reports</i>, <i>9</i>, 10002. <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">https://doi.org/10.1038/s41598-019-46449-5</a>","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.” <i>Scientific Reports</i> 9 (2019): 10002. <a href=\"https://doi.org/10.1038/s41598-019-46449-5\">https://doi.org/10.1038/s41598-019-46449-5</a>.","short":"H. Elgabarty, N.K. Kaliannan, T.D. Kühne, Scientific Reports 9 (2019) 10002.","mla":"Elgabarty, Hossam, et al. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” <i>Scientific Reports</i>, vol. 9, 2019, p. 10002, doi:<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>.","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={<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>}, journal={Scientific Reports}, author={Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}, year={2019}, pages={10002} }","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. <i>Scientific Reports</i>. 2019;9:10002. doi:<a href=\"https://doi.org/10.1038/s41598-019-46449-5\">10.1038/s41598-019-46449-5</a>"},"doi":"10.1038/s41598-019-46449-5","user_id":"71692","volume":" 9","page":"10002","language":[{"iso":"eng"}],"_id":"13237","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","status":"public","title":"Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse","year":"2019","author":[{"last_name":"Elgabarty","first_name":"Hossam","full_name":"Elgabarty, Hossam"},{"full_name":"Kaliannan, Naveen Kumar","first_name":"Naveen Kumar","last_name":"Kaliannan"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}]},{"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. <i>ACS Applied Materials &#38; Interfaces</i>. 2019;11(16):14821−14829. doi:<a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>","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={<a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>}, number={16}, journal={ACS Applied Materials &#38; Interfaces}, publisher={American Chemical Society}, author={ Chugh, Manjusha and Kühne,  Thomas D. and Mirhosseini, Hossein}, year={2019}, pages={14821−14829} }","mla":"Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” <i>ACS Applied Materials &#38; Interfaces</i>, vol. 11, no. 16, American Chemical Society, 2019, p. 14821−14829, doi:<a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>.","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.” <i>ACS Applied Materials &#38; Interfaces</i> 11, no. 16 (2019): 14821−14829. <a href=\"https://doi.org/10.1021/acsami.9b02158\">https://doi.org/10.1021/acsami.9b02158</a>.","short":"M.  Chugh,  Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials &#38; Interfaces 11 (2019) 14821−14829.","apa":"Chugh, M., Kühne,  Thomas D., &#38; Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. <i>ACS Applied Materials &#38; Interfaces</i>, <i>11</i>(16), 14821−14829. <a href=\"https://doi.org/10.1021/acsami.9b02158\">https://doi.org/10.1021/acsami.9b02158</a>","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,” <i>ACS Applied Materials &#38; Interfaces</i>, vol. 11, no. 16, p. 14821−14829, 2019, doi: <a href=\"https://doi.org/10.1021/acsami.9b02158\">10.1021/acsami.9b02158</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","_id":"13230","publisher":"American Chemical Society","page":"14821−14829","volume":11,"user_id":"71051","publication":"ACS Applied Materials & Interfaces","issue":"16","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."}],"date_created":"2019-09-16T10:18:18Z","department":[{"_id":"304"}],"type":"journal_article","author":[{"full_name":" Chugh, Manjusha","first_name":"Manjusha","last_name":" Chugh"},{"first_name":" Thomas D.","last_name":"Kühne","full_name":"Kühne,  Thomas D."},{"full_name":"Mirhosseini, Hossein","first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051"}],"year":"2019","title":"Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries","article_type":"original","intvolume":"        11","publication_status":"published","date_updated":"2022-07-21T09:45:19Z","language":[{"iso":"eng"}],"doi":"10.1021/acsami.9b02158"},{"publisher":"Global Science Press","_id":"21","page":"564-585","volume":25,"user_id":"15278","status":"public","external_id":{"arxiv":["1703.02456"]},"citation":{"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={<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>}, 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} }","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. <i>Communications in Computational Physics</i>. 2019;25(2):564-585. doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>","mla":"Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i>, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>.","short":"D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 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.” <i>Communications in Computational Physics</i> 25, no. 2 (2019): 564–85. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>.","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,” <i>Communications in Computational Physics</i>, vol. 25, no. 2, pp. 564–585, 2019, doi: <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>.","apa":"Richters, D., Lass, M., Walther, A., Plessl, C., &#38; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>, <i>25</i>(2), 564–585. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>"},"project":[{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","language":[{"iso":"eng"}],"doi":"10.4208/cicp.OA-2018-0053","author":[{"last_name":"Richters","first_name":"Dorothee","full_name":"Richters, Dorothee"},{"first_name":"Michael","last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","id":"24135"},{"full_name":"Walther, Andrea","last_name":"Walther","first_name":"Andrea"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"title":"A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices","year":"2019","intvolume":"        25","date_updated":"2023-09-26T11:45:02Z","date_created":"2017-07-25T14:48:26Z","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"},{"_id":"104"}],"type":"journal_article","issue":"2","publication":"Communications in Computational Physics","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."}]},{"status":"public","user_id":"14972","volume":100,"page":"155103-155109","_id":"15739","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” <i>Physical Review B</i>, vol. 100, no. 15, pp. 155103–155109, 2019, doi: <a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>.","apa":"Azadi, S., &#38; Kühne, T. D. (2019). Unconventional phase III of high-pressure solid hydrogen. <i>Physical Review B</i>, <i>100</i>(15), 155103–155109. <a href=\"https://doi.org/10.1103/physrevb.100.155103\">https://doi.org/10.1103/physrevb.100.155103</a>","short":"S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–155109.","chicago":"Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” <i>Physical Review B</i> 100, no. 15 (2019): 155103–9. <a href=\"https://doi.org/10.1103/physrevb.100.155103\">https://doi.org/10.1103/physrevb.100.155103</a>.","mla":"Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.” <i>Physical Review B</i>, vol. 100, no. 15, 2019, pp. 155103–09, doi:<a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>.","bibtex":"@article{Azadi_Kühne_2019, title={Unconventional phase III of high-pressure solid hydrogen}, volume={100}, DOI={<a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>}, number={15}, journal={Physical Review B}, author={Azadi, Sam and Kühne, Thomas D.}, year={2019}, pages={155103–155109} }","ama":"Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen. <i>Physical Review B</i>. 2019;100(15):155103-155109. doi:<a href=\"https://doi.org/10.1103/physrevb.100.155103\">10.1103/physrevb.100.155103</a>"},"date_updated":"2026-02-23T12:18:18Z","publication_status":"published","intvolume":"       100","title":"Unconventional phase III of high-pressure solid hydrogen","year":"2019","author":[{"last_name":"Azadi","first_name":"Sam","full_name":"Azadi, Sam"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.100.155103","language":[{"iso":"eng"}],"publication":"Physical Review B","issue":"15","type":"journal_article","department":[{"_id":"304"}],"date_created":"2020-01-30T13:20:33Z"},{"external_id":{"arxiv":["1703.02283"]},"citation":{"chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” <i>Embedded Systems Letters</i> 10, no. 2 (2018): 33–36. <a href=\"https://doi.org/10.1109/LES.2017.2760923\">https://doi.org/10.1109/LES.2017.2760923</a>.","short":"M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. <i>Embedded Systems Letters</i>. 2018;10(2):33-36. doi:<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>","bibtex":"@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }","mla":"Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” <i>Embedded Systems Letters</i>, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:<a href=\"https://doi.org/10.1109/LES.2017.2760923\">10.1109/LES.2017.2760923</a>.","apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. <i>Embedded Systems Letters</i>, <i>10</i>(2), 33–36. <a href=\"https://doi.org/10.1109/LES.2017.2760923\">https://doi.org/10.1109/LES.2017.2760923</a>","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” <i>Embedded Systems Letters</i>, vol. 10, no. 2, pp. 33–36, 2018."},"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"}],"publisher":"IEEE","_id":"20","page":" 33-36","volume":10,"user_id":"16153","status":"public","date_created":"2017-07-25T14:41:08Z","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"journal_article","publication":"Embedded Systems Letters","issue":"2","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."}],"language":[{"iso":"eng"}],"doi":"10.1109/LES.2017.2760923","publication_identifier":{"eissn":["1943-0671"],"issn":["1943-0663"]},"author":[{"id":"24135","first_name":"Michael","last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"id":"16153","orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl","full_name":"Plessl, Christian"}],"year":"2018","title":"Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots","intvolume":"        10","date_updated":"2022-01-06T06:54:18Z","publication_status":"published"},{"publication":"J. Phys. Chem. C","issue":"37","abstract":[{"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.","lang":"eng"}],"date_created":"2019-09-13T12:53:01Z","department":[{"_id":"304"}],"type":"journal_article","author":[{"full_name":"Sahoo, Sudhir","last_name":"Sahoo","first_name":"Sudhir"},{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545"}],"year":"2018","title":"Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water","intvolume":"       122","date_updated":"2022-07-21T09:43:25Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcc.8b06709","citation":{"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={<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>}, 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} }","ama":"Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J Phys Chem C</i>. 2018;122(37):21202-21209. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>","short":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 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.” <i>J. Phys. Chem. C</i> 122, no. 37 (2018): 21202–9. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>.","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,” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, pp. 21202–21209, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","mla":"Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, 2018, pp. 21202–09, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","apa":"Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &#38; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J. Phys. Chem. C</i>, <i>122</i>(37), 21202–21209. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","_id":"13209","page":"21202-21209","volume":122,"user_id":"71051"},{"citation":{"ieee":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” <i>Chemistry of Materials</i>, vol. 30, no. 19, pp. 6794–6800, 2018, doi: <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","apa":"Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>, <i>30</i>(19), 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>","short":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 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.” <i>Chemistry of Materials</i> 30, no. 19 (2018): 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>.","mla":"Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i>, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","bibtex":"@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>}, 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} }","ama":"Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>. 2018;30(19):6794-6800. doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","page":"6794-6800","_id":"13210","publisher":"American Chemical Society","user_id":"71051","volume":30,"issue":"19","publication":"Chemistry of Materials","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."}],"date_created":"2019-09-13T12:53:02Z","type":"journal_article","department":[{"_id":"304"}],"title":"Database screening of ternary chalcogenides for p-type transparent conductors","year":"2018","author":[{"full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692"},{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"last_name":"Felser","first_name":"Claudia","full_name":"Felser, Claudia"},{"id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545"}],"publication_status":"published","date_updated":"2022-07-21T09:42:32Z","intvolume":"        30","language":[{"iso":"eng"}],"doi":"10.1021/acs.chemmater.8b02719"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"306"},{"_id":"304"},{"_id":"35"}],"type":"journal_article","date_created":"2019-09-20T10:59:43Z","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"}],"citation":{"apa":"Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &#38; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>, 712–716. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>","ieee":"P. Müller <i>et al.</i>, “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” <i>Journal of Computational Chemistry</i>, pp. 712–716, 2018, doi: <a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>.","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.” <i>Journal of Computational Chemistry</i>, 2018, 712–16. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>.","short":"P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.","mla":"Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, pp. 712–16, doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>.","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. <i>Journal of Computational Chemistry</i>. Published online 2018:712-716. doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>","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={<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>}, 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} }"},"publication":"Journal of Computational Chemistry","doi":"10.1002/jcc.25641","user_id":"16199","language":[{"iso":"eng"}],"_id":"13405","page":"712-716","date_updated":"2023-04-20T14:24:11Z","publication_status":"published","author":[{"last_name":"Müller","first_name":"Patrick","full_name":"Müller, Patrick"},{"full_name":"Karhan, Kristof","first_name":"Kristof","last_name":"Karhan"},{"first_name":"Matthias","last_name":"Krack","full_name":"Krack, Matthias"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"},{"full_name":"Bauer, Matthias","last_name":"Bauer","first_name":"Matthias"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"publication_identifier":{"issn":["0192-8651"]},"year":"2018","status":"public","title":"Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes"},{"citation":{"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.","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 <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. New York, NY, USA: ACM, 2018. <a href=\"https://doi.org/10.1145/3218176.3218231\">https://doi.org/10.1145/3218176.3218231</a>.","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: <a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>.","apa":"Lass, M., Mohr, S., Wiebeler, H., Kühne, T., &#38; Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. <a href=\"https://doi.org/10.1145/3218176.3218231\">https://doi.org/10.1145/3218176.3218231</a>","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={<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>}, 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} }","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: <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. ACM; 2018. doi:<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>","mla":"Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>, ACM, 2018, doi:<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>."},"quality_controlled":"1","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"}],"external_id":{"arxiv":["1710.10899"]},"place":"New York, NY, USA","status":"public","conference":{"name":"Platform for Advanced Scientific Computing Conference (PASC)","start_date":"2018-07-02","location":"Basel, Switzerland","end_date":"2018-07-04"},"_id":"1590","publisher":"ACM","user_id":"15278","publication":"Proc. Platform for Advanced Scientific Computing (PASC) Conference","abstract":[{"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.","lang":"eng"}],"date_created":"2018-03-22T10:53:01Z","keyword":["approximate computing","linear algebra","matrix inversion","matrix p-th roots","numeric algorithm","parallel computing"],"type":"conference","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"title":"A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices","year":"2018","author":[{"orcid":"0000-0002-5708-7632","last_name":"Lass","first_name":"Michael","full_name":"Lass, Michael","id":"24135"},{"full_name":"Mohr, Stephan","first_name":"Stephan","last_name":"Mohr"},{"last_name":"Wiebeler","first_name":"Hendrik","full_name":"Wiebeler, Hendrik"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Plessl, Christian","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153"}],"publication_identifier":{"isbn":["978-1-4503-5891-0/18/07"]},"date_updated":"2023-09-26T11:48:12Z","language":[{"iso":"eng"}],"doi":"10.1145/3218176.3218231"},{"doi":"10.1002/jcc.24878","language":[{"iso":"eng"}],"intvolume":"        38","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","author":[{"full_name":"Lücke, Andreas","last_name":"Lücke","first_name":"Andreas"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"full_name":"Schmidt, Wolf G.","first_name":"Wolf G.","last_name":"Schmidt"}],"title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition","year":"2017","department":[{"_id":"304"}],"type":"journal_article","keyword":["density functional theory","bonding","crystal orbital Hamilton population","indium nanowires","phase transition"],"date_created":"2019-09-16T12:39:15Z","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."}],"issue":"26","publication":"Journal of Computational Chemistry","volume":38,"user_id":"71692","_id":"13238","page":"2276-2282","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","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. <i>Journal of Computational Chemistry</i>. 2017;38(26):2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>","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={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, 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} }","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, <i>38</i>(26), 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","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,” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, pp. 2276–2282, 2017.","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.” <i>Journal of Computational Chemistry</i> 38, no. 26 (2017): 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282."}},{"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-16T12:51:16Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"The Journal of Chemical Physics","issue":"8","citation":{"mla":"Azadi,  Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” <i>The Journal of Chemical Physics</i>, vol. 146, no. 8, 2017, p. 084503, doi:<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>.","ama":"Azadi  Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. <i>The Journal of Chemical Physics</i>. 2017;146(8):084503. doi:<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>","bibtex":"@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}, volume={146}, DOI={<a href=\"https://doi.org/10.1063/1.4976836\">10.1063/1.4976836</a>}, number={8}, journal={The Journal of Chemical Physics}, author={Azadi,  Sam  and Kühne, Thomas D.}, year={2017}, pages={084503} }","apa":"Azadi,  Sam , &#38; Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. <i>The Journal of Chemical Physics</i>, <i>146</i>(8), 084503. <a href=\"https://doi.org/10.1063/1.4976836\">https://doi.org/10.1063/1.4976836</a>","ieee":"Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” <i>The Journal of Chemical Physics</i>, vol. 146, no. 8, p. 084503, 2017.","short":"Sam  Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.","chicago":"Azadi,  Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.” <i>The Journal of Chemical Physics</i> 146, no. 8 (2017): 084503. <a href=\"https://doi.org/10.1063/1.4976836\">https://doi.org/10.1063/1.4976836</a>."},"doi":"10.1063/1.4976836","user_id":"71692","volume":146,"page":"084503","language":[{"iso":"eng"}],"_id":"13239","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","intvolume":"       146","title":"High-pressure hydrogen sulfide by diffusion quantum Monte Carlo","status":"public","year":"2017","author":[{"full_name":"Azadi,  Sam ","last_name":"Azadi","first_name":" Sam "},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}]},{"publication":"European Journal of Inorganic Chemistry","citation":{"ieee":"P. Zimmer <i>et al.</i>, “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,” <i>European Journal of Inorganic Chemistry</i>, pp. 1504–1509, 2017, doi: <a href=\"https://doi.org/10.1002/ejic.201700064\">10.1002/ejic.201700064</a>.","mla":"Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.” <i>European Journal of Inorganic Chemistry</i>, 2017, pp. 1504–09, doi:<a href=\"https://doi.org/10.1002/ejic.201700064\">10.1002/ejic.201700064</a>.","apa":"Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., &#38; Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. <i>European Journal of Inorganic Chemistry</i>, 1504–1509. <a href=\"https://doi.org/10.1002/ejic.201700064\">https://doi.org/10.1002/ejic.201700064</a>","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={<a href=\"https://doi.org/10.1002/ejic.201700064\">10.1002/ejic.201700064</a>}, 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.” <i>European Journal of Inorganic Chemistry</i>, 2017, 1504–9. <a href=\"https://doi.org/10.1002/ejic.201700064\">https://doi.org/10.1002/ejic.201700064</a>.","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.","ama":"Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. <i>European Journal of Inorganic Chemistry</i>. Published online 2017:1504-1509. doi:<a href=\"https://doi.org/10.1002/ejic.201700064\">10.1002/ejic.201700064</a>"},"date_created":"2020-03-23T10:40:43Z","type":"journal_article","department":[{"_id":"43"},{"_id":"306"},{"_id":"304"},{"_id":"35"}],"title":"N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction","status":"public","year":"2017","publication_identifier":{"issn":["1434-1948"]},"author":[{"full_name":"Zimmer, Peter","last_name":"Zimmer","first_name":"Peter"},{"id":"54037","first_name":"Patrick","last_name":"Müller","orcid":"0000-0003-1103-4073","full_name":"Müller, Patrick"},{"full_name":"Burkhardt, Lukas","last_name":"Burkhardt","orcid":"0000-0003-0747-9811","first_name":"Lukas","id":"54038"},{"full_name":"Schepper, Rahel","last_name":"Schepper","first_name":"Rahel"},{"last_name":"Neuba","first_name":"Adam","full_name":"Neuba, Adam"},{"id":"40342","orcid":"0000-0003-3178-4429","first_name":"Jakob","last_name":"Steube","full_name":"Steube, Jakob"},{"full_name":"Dietrich, Fabian","last_name":"Dietrich","first_name":"Fabian"},{"full_name":"Flörke, Ulrich","first_name":"Ulrich","last_name":"Flörke"},{"full_name":"Mangold, Stefan","last_name":"Mangold","first_name":"Stefan"},{"last_name":"Gerhards","first_name":"Markus","full_name":"Gerhards, Markus"},{"id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","first_name":"Matthias","orcid":"0000-0002-9294-6076"}],"publication_status":"published","date_updated":"2023-08-09T12:53:31Z","page":"1504-1509","language":[{"iso":"eng"}],"_id":"16319","user_id":"48467","doi":"10.1002/ejic.201700064"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"304"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T11:56:58Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Journal of Computational Chemistry","citation":{"short":"A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 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.” <i>Journal of Computational Chemistry</i>, 2017, 2276–82. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>.","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,” <i>Journal of Computational Chemistry</i>, pp. 2276–2282, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>.","apa":"Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. <i>Journal of Computational Chemistry</i>, 2276–2282. <a href=\"https://doi.org/10.1002/jcc.24878\">https://doi.org/10.1002/jcc.24878</a>","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={<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }","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. <i>Journal of Computational Chemistry</i>. Published online 2017:2276-2282. doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>","mla":"Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” <i>Journal of Computational Chemistry</i>, 2017, pp. 2276–82, doi:<a href=\"https://doi.org/10.1002/jcc.24878\">10.1002/jcc.24878</a>."},"doi":"10.1002/jcc.24878","user_id":"16199","page":"2276-2282","language":[{"iso":"eng"}],"_id":"13417","funded_apc":"1","date_updated":"2025-12-05T10:13:50Z","publication_status":"published","title":"Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition","status":"public","year":"2017","author":[{"first_name":"Andreas","last_name":"Lücke","full_name":"Lücke, Andreas"},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468"}],"publication_identifier":{"issn":["0192-8651"]}},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"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. <i>International Journal of Quantum Chemistry</i>. 2016;116(15):1160-1165. doi:<a href=\"https://doi.org/10.1002/qua.25150\">10.1002/qua.25150</a>","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={<a href=\"https://doi.org/10.1002/qua.25150\">10.1002/qua.25150</a>}, 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} }","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.” <i>International Journal of Quantum Chemistry</i>, vol. 116, no. 15, 2016, pp. 1160–65, doi:<a href=\"https://doi.org/10.1002/qua.25150\">10.1002/qua.25150</a>.","short":"P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 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.” <i>International Journal of Quantum Chemistry</i> 116, no. 15 (2016): 1160–65. <a href=\"https://doi.org/10.1002/qua.25150\">https://doi.org/10.1002/qua.25150</a>.","apa":"Partovi-Azar, P., Berg, M., Sanna, S., &#38; 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. <i>International Journal of Quantum Chemistry</i>, <i>116</i>(15), 1160–1165. <a href=\"https://doi.org/10.1002/qua.25150\">https://doi.org/10.1002/qua.25150</a>","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,” <i>International Journal of Quantum Chemistry</i>, vol. 116, no. 15, pp. 1160–1165, 2016."},"status":"public","user_id":"71692","volume":116,"page":"1160-1165","_id":"13240","abstract":[{"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.","lang":"eng"}],"issue":"15","publication":"International Journal of Quantum Chemistry","keyword":["Wannier orbitals","Van der Waals interactions","density functional theory","quantum harmonic oscillator"],"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-16T12:52:43Z","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","intvolume":"       116","year":"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","author":[{"last_name":"Partovi-Azar","first_name":"Pouya","full_name":"Partovi-Azar, Pouya"},{"full_name":"Berg, Matthias","first_name":"Matthias","last_name":"Berg"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"doi":"10.1002/qua.25150","language":[{"iso":"eng"}]},{"status":"public","volume":37,"user_id":"71692","_id":"13241","page":"1828-1838","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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. <i>Journal of Computational Chemistry</i>. 2016;37(19):1828-1838. doi:<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>","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={<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>}, 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} }","mla":"Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 19, 2016, pp. 1828–38, doi:<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>.","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.” <i>Journal of Computational Chemistry</i> 37, no. 19 (2016): 1828–38. <a href=\"https://doi.org/10.1002/jcc.24398\">https://doi.org/10.1002/jcc.24398</a>.","short":"A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.","apa":"Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &#38; Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. <i>Journal of Computational Chemistry</i>, <i>37</i>(19), 1828–1838. <a href=\"https://doi.org/10.1002/jcc.24398\">https://doi.org/10.1002/jcc.24398</a>","ieee":"A. Köster <i>et al.</i>, “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 19, pp. 1828–1838, 2016."},"intvolume":"        37","date_updated":"2022-01-06T06:51:31Z","publication_status":"published","author":[{"full_name":"Köster, Andreas","first_name":"Andreas","last_name":"Köster"},{"full_name":"Spura, Thomas","first_name":"Thomas","last_name":"Spura"},{"last_name":"Rutkai","first_name":"Gábor","full_name":"Rutkai, Gábor"},{"last_name":"Kessler","first_name":"Jan","full_name":"Kessler, Jan"},{"last_name":"Wiebeler","first_name":"Hendrik","full_name":"Wiebeler, Hendrik"},{"full_name":"Vrabec, Jadran","last_name":"Vrabec","first_name":"Jadran"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"}],"year":"2016","title":"Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations","doi":"10.1002/jcc.24398","language":[{"iso":"eng"}],"abstract":[{"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.","lang":"eng"}],"issue":"19","publication":"Journal of Computational Chemistry","department":[{"_id":"304"}],"type":"journal_article","keyword":["liquid water","force matching","ab initio","molecular dynamics","Monte Carlo"],"date_created":"2019-09-16T12:53:28Z"},{"author":[{"last_name":"John","first_name":"Christopher","full_name":"John, Christopher"},{"full_name":"Spura, Thomas","last_name":"Spura","first_name":"Thomas"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D.","id":"49079"}],"title":"Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics","year":"2016","status":"public","intvolume":"        93","date_updated":"2023-06-26T08:12:06Z","_id":"45766","language":[{"iso":"eng"}],"article_number":"043305","volume":93,"user_id":"14931","citation":{"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.” <i>Phys. Rev. E</i> 93 (2016).","short":"C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).","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. <i>Phys Rev E</i>. 2016;93.","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} }","apa":"John, C., Spura, T., &#38; 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. <i>Phys. Rev. E</i>, <i>93</i>, Article 043305.","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.” <i>Phys. Rev. E</i>, vol. 93, 043305, 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,” <i>Phys. Rev. E</i>, vol. 93, Art. no. 043305, 2016."},"publication":"Phys. Rev. E","date_created":"2023-06-26T08:11:59Z","department":[{"_id":"304"}],"type":"journal_article"},{"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"conference","date_created":"2017-07-26T15:02:20Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","citation":{"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 <i>Workshop on Approximate Computing (AC)</i>, 2016.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: <i>Workshop on Approximate Computing (AC)</i>. ; 2016.","short":"M. Lass, T. Kühne, C. Plessl, 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.” <i>Workshop on Approximate Computing (AC)</i>, 2016.","apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. <i>Workshop on Approximate Computing (AC)</i>."},"publication":"Workshop on Approximate Computing (AC)","user_id":"15278","_id":"25","language":[{"iso":"eng"}],"date_updated":"2023-09-26T13:25:17Z","author":[{"id":"24135","orcid":"0000-0002-5708-7632","first_name":"Michael","last_name":"Lass","full_name":"Lass, Michael"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian","full_name":"Plessl, Christian","id":"16153"}],"status":"public","title":"Using Approximate Computing in Scientific Codes","year":"2016"},{"citation":{"mla":"Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance Experiments.” <i>Nature Communications</i>, vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:<a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>.","ama":"Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. <i>Nature Communications</i>. 2015;6(1). doi:<a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>","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={<a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>}, 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} }","apa":"Elgabarty, H., Khaliullin, R. Z., &#38; Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. <i>Nature Communications</i>, <i>6</i>(1), Article 8318. <a href=\"https://doi.org/10.1038/ncomms9318\">https://doi.org/10.1038/ncomms9318</a>","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,” <i>Nature Communications</i>, vol. 6, no. 1, Art. no. 8318, 2015, doi: <a href=\"https://doi.org/10.1038/ncomms9318\">10.1038/ncomms9318</a>.","short":"H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (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.” <i>Nature Communications</i> 6, no. 1 (2015). <a href=\"https://doi.org/10.1038/ncomms9318\">https://doi.org/10.1038/ncomms9318</a>."},"status":"public","user_id":"14931","volume":6,"publisher":"Springer Science and Business Media LLC","_id":"34310","publication":"Nature Communications","issue":"1","type":"journal_article","keyword":["General Physics and Astronomy","General Biochemistry","Genetics and Molecular Biology","General Chemistry"],"department":[{"_id":"304"}],"date_created":"2022-12-09T12:16:04Z","publication_status":"published","date_updated":"2023-06-26T07:56:31Z","intvolume":"         6","title":"Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments","year":"2015","publication_identifier":{"issn":["2041-1723"]},"author":[{"last_name":"Elgabarty","first_name":"Hossam","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","id":"60250"},{"full_name":"Khaliullin, Rustam Z.","first_name":"Rustam Z.","last_name":"Khaliullin"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D.","id":"49079"}],"doi":"10.1038/ncomms9318","article_number":"8318","language":[{"iso":"eng"}]}]