[{"type":"journal_article","publication":"ACS Omega","status":"public","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"}],"_id":"19654","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["2470-1343","2470-1343"]},"year":"2020","citation":{"ama":"Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>. Published online 2020:24057-24063. doi:<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>, 2020, 24057–63. <a href=\"https://doi.org/10.1021/acsomega.0c03483\">https://doi.org/10.1021/acsomega.0c03483</a>.","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” <i>ACS Omega</i>, pp. 24057–24063, 2020, doi: <a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>.","apa":"Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>, 24057–24063. <a href=\"https://doi.org/10.1021/acsomega.0c03483\">https://doi.org/10.1021/acsomega.0c03483</a>","mla":"Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>, 2020, pp. 24057–63, doi:<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }"},"page":"24057-24063","date_updated":"2023-04-20T16:06:43Z","author":[{"full_name":"Krenz, Marvin","id":"52309","last_name":"Krenz","first_name":"Marvin"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2020-09-24T11:10:47Z","title":"Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory","doi":"10.1021/acsomega.0c03483"},{"issue":"8","publication_identifier":{"issn":["1742-6588","1742-6596"]},"publication_status":"published","intvolume":"      1412","citation":{"apa":"Zuo, R., Song, X., Meier, T., &#38; Yang, W. (2020). Carrier-wave population transfer in semiconductors. <i>Journal of Physics: Conference Series</i>, <i>1412</i>(8), Article 082005. <a href=\"https://doi.org/10.1088/1742-6596/1412/8/082005\">https://doi.org/10.1088/1742-6596/1412/8/082005</a>","bibtex":"@article{Zuo_Song_Meier_Yang_2020, title={Carrier-wave population transfer in semiconductors}, volume={1412}, DOI={<a href=\"https://doi.org/10.1088/1742-6596/1412/8/082005\">10.1088/1742-6596/1412/8/082005</a>}, number={8082005}, journal={Journal of Physics: Conference Series}, author={Zuo, R and Song, X and Meier, Torsten and Yang, W}, year={2020} }","short":"R. Zuo, X. Song, T. Meier, W. Yang, Journal of Physics: Conference Series 1412 (2020).","mla":"Zuo, R., et al. “Carrier-Wave Population Transfer in Semiconductors.” <i>Journal of Physics: Conference Series</i>, vol. 1412, no. 8, 082005, 2020, doi:<a href=\"https://doi.org/10.1088/1742-6596/1412/8/082005\">10.1088/1742-6596/1412/8/082005</a>.","ieee":"R. Zuo, X. Song, T. Meier, and W. Yang, “Carrier-wave population transfer in semiconductors,” <i>Journal of Physics: Conference Series</i>, vol. 1412, no. 8, Art. no. 082005, 2020, doi: <a href=\"https://doi.org/10.1088/1742-6596/1412/8/082005\">10.1088/1742-6596/1412/8/082005</a>.","chicago":"Zuo, R, X Song, Torsten Meier, and W Yang. “Carrier-Wave Population Transfer in Semiconductors.” <i>Journal of Physics: Conference Series</i> 1412, no. 8 (2020). <a href=\"https://doi.org/10.1088/1742-6596/1412/8/082005\">https://doi.org/10.1088/1742-6596/1412/8/082005</a>.","ama":"Zuo R, Song X, Meier T, Yang W. Carrier-wave population transfer in semiconductors. <i>Journal of Physics: Conference Series</i>. 2020;1412(8). doi:<a href=\"https://doi.org/10.1088/1742-6596/1412/8/082005\">10.1088/1742-6596/1412/8/082005</a>"},"year":"2020","volume":1412,"date_created":"2021-07-29T08:04:10Z","author":[{"first_name":"R","last_name":"Zuo","full_name":"Zuo, R"},{"first_name":"X","last_name":"Song","full_name":"Song, X"},{"full_name":"Meier, Torsten","id":"344","orcid":"0000-0001-8864-2072","last_name":"Meier","first_name":"Torsten"},{"last_name":"Yang","full_name":"Yang, W","first_name":"W"}],"date_updated":"2023-04-21T11:24:48Z","doi":"10.1088/1742-6596/1412/8/082005","title":"Carrier-wave population transfer in semiconductors","publication":"Journal of Physics: Conference Series","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"22883","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"article_number":"082005"},{"language":[{"iso":"eng"}],"publication":"Physical Review B","date_created":"2023-01-26T16:09:47Z","publisher":"American Physical Society (APS)","title":"Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation","issue":"18","year":"2020","user_id":"16199","department":[{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"15"},{"_id":"790"},{"_id":"35"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B03: TRR 142 - Subproject B03","_id":"68"}],"_id":"40444","article_number":"184108","type":"journal_article","status":"public","author":[{"last_name":"von Bardeleben","full_name":"von Bardeleben, H. J.","first_name":"H. J."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"}],"volume":101,"date_updated":"2023-04-20T16:11:11Z","doi":"10.1103/physrevb.101.184108","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"citation":{"apa":"von Bardeleben, H. J., Rauls, E., &#38; Gerstmann, U. (2020). Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation. <i>Physical Review B</i>, <i>101</i>(18), Article 184108. <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>","short":"H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).","bibtex":"@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation}, volume={101}, DOI={<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }","mla":"von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i>, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","chicago":"Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i> 101, no. 18 (2020). <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>.","ieee":"H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation,” <i>Physical Review B</i>, vol. 101, no. 18, Art. no. 184108, 2020, doi: <a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","ama":"von Bardeleben HJ, Rauls E, Gerstmann U. Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation. <i>Physical Review B</i>. 2020;101(18). doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>"},"intvolume":"       101"},{"publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published","page":"8513-8521","intvolume":"        22","citation":{"ama":"Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. <i>Physical Chemistry Chemical Physics</i>. 2020;22:8513-8521. doi:<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>","chicago":"Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” <i>Physical Chemistry Chemical Physics</i> 22 (2020): 8513–21. <a href=\"https://doi.org/10.1039/d0cp01612h\">https://doi.org/10.1039/d0cp01612h</a>.","ieee":"M. Navickas <i>et al.</i>, “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” <i>Physical Chemistry Chemical Physics</i>, vol. 22, pp. 8513–8521, 2020, doi: <a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>.","apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., &#38; Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. <i>Physical Chemistry Chemical Physics</i>, <i>22</i>, 8513–8521. <a href=\"https://doi.org/10.1039/d0cp01612h\">https://doi.org/10.1039/d0cp01612h</a>","short":"M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.","mla":"Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” <i>Physical Chemistry Chemical Physics</i>, vol. 22, 2020, pp. 8513–21, doi:<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>.","bibtex":"@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={<a href=\"https://doi.org/10.1039/d0cp01612h\">10.1039/d0cp01612h</a>}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }"},"year":"2020","volume":22,"date_created":"2020-05-29T09:59:15Z","author":[{"full_name":"Navickas, Marius","last_name":"Navickas","first_name":"Marius"},{"first_name":"Laisvydas","last_name":"Giriūnas","full_name":"Giriūnas, Laisvydas"},{"full_name":"Kalendra, Vidmantas","last_name":"Kalendra","first_name":"Vidmantas"},{"full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov","first_name":"Timur"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Mirosław","full_name":"Mączka, Mirosław","last_name":"Mączka"},{"last_name":"Pöppl","full_name":"Pöppl, Andreas","first_name":"Andreas"},{"first_name":"Jūras","last_name":"Banys","full_name":"Banys, Jūras"},{"first_name":"Mantas","last_name":"Šimėnas","full_name":"Šimėnas, Mantas"}],"date_updated":"2023-04-20T16:08:56Z","doi":"10.1039/d0cp01612h","title":"Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework","publication":"Physical Chemistry Chemical Physics","type":"journal_article","status":"public","abstract":[{"text":"<p>EPR spectroscopy reveals the universality class and dynamic effects of the [NH<sub>4</sub>][Zn(HCOO)<sub>3</sub>] hybrid formate framework.</p>","lang":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","_id":"17070","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}]},{"type":"journal_article","publication":"Physical Review Research","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"29745","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"article_number":"023071","keyword":["General Engineering"],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"issue":"2","year":"2020","citation":{"chicago":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” <i>Physical Review Research</i> 2, no. 2 (2020). <a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">https://doi.org/10.1103/physrevresearch.2.023071</a>.","ieee":"T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” <i>Physical Review Research</i>, vol. 2, no. 2, Art. no. 023071, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">10.1103/physrevresearch.2.023071</a>.","ama":"Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. <i>Physical Review Research</i>. 2020;2(2). doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">10.1103/physrevresearch.2.023071</a>","apa":"Biktagirov, T., &#38; Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. <i>Physical Review Research</i>, <i>2</i>(2), Article 023071. <a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">https://doi.org/10.1103/physrevresearch.2.023071</a>","mla":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” <i>Physical Review Research</i>, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">10.1103/physrevresearch.2.023071</a>.","bibtex":"@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/physrevresearch.2.023071\">10.1103/physrevresearch.2.023071</a>}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }","short":"T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020)."},"intvolume":"         2","date_updated":"2023-04-20T16:09:49Z","publisher":"American Physical Society (APS)","author":[{"first_name":"Timur","id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"date_created":"2022-02-03T15:19:32Z","volume":2,"title":"Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids","doi":"10.1103/physrevresearch.2.023071"},{"abstract":[{"lang":"eng","text":"Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2."}],"status":"public","type":"journal_article","publication":"Journal of Computational Chemistry","article_type":"original","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"19189","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"year":"2020","citation":{"bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}, DOI={<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }","mla":"Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” <i>Journal of Computational Chemistry</i>, Willey, 2020, pp. 1921–30, doi:<a href=\"https://doi.org/10.1002/jcc.26363\">10.1002/jcc.26363</a>.","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","apa":"Badalov, S., Wilhelm, R., &#38; Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>, 1921–1930. <a href=\"https://doi.org/10.1002/jcc.26363\">https://doi.org/10.1002/jcc.26363</a>","ama":"Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. <i>Journal of Computational Chemistry</i>. 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Hutter, The Journal of Chemical Physics 152 (2020).","mla":"Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, 194103, 2020, doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","bibtex":"@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }","ama":"Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19). doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>","apa":"Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>, <i>152</i>(19), Article 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>"},"has_accepted_license":"1","publication_status":"published","doi":"10.1063/5.0007045","main_file_link":[{"url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true","open_access":"1"}],"date_updated":"2023-08-02T14:56:21Z","oa":"1","volume":152,"author":[{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Marcella","last_name":"Iannuzzi","full_name":"Iannuzzi, Marcella"},{"full_name":"Ben, Mauro Del","last_name":"Ben","first_name":"Mauro Del"},{"full_name":"Rybkin, Vladimir V.","last_name":"Rybkin","first_name":"Vladimir V."},{"first_name":"Patrick","last_name":"Seewald","full_name":"Seewald, Patrick"},{"first_name":"Frederick","last_name":"Stein","full_name":"Stein, Frederick"},{"first_name":"Teodoro","last_name":"Laino","full_name":"Laino, Teodoro"},{"first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin"},{"first_name":"Ole","full_name":"Schütt, Ole","last_name":"Schütt"},{"last_name":"Schiffmann","full_name":"Schiffmann, Florian","first_name":"Florian"},{"last_name":"Golze","full_name":"Golze, Dorothea","first_name":"Dorothea"},{"full_name":"Wilhelm, Jan","last_name":"Wilhelm","first_name":"Jan"},{"full_name":"Chulkov, Sergey","last_name":"Chulkov","first_name":"Sergey"},{"first_name":"Mohammad Hossein Bani-Hashemian","full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian","last_name":"Mohammad Hossein Bani-Hashemian"},{"first_name":"Valéry","full_name":"Weber, Valéry","last_name":"Weber"},{"first_name":"Urban","full_name":"Borstnik, Urban","last_name":"Borstnik"},{"first_name":"Mathieu","last_name":"Taillefumier","full_name":"Taillefumier, Mathieu"},{"first_name":"Alice Shoshana","last_name":"Jakobovits","full_name":"Jakobovits, Alice Shoshana"},{"last_name":"Lazzaro","full_name":"Lazzaro, Alfio","first_name":"Alfio"},{"full_name":"Pabst, Hans","last_name":"Pabst","first_name":"Hans"},{"first_name":"Tiziano","full_name":"Müller, Tiziano","last_name":"Müller"},{"last_name":"Schade","orcid":"0000-0002-6268-539","full_name":"Schade, Robert","id":"75963","first_name":"Robert"},{"last_name":"Guidon","full_name":"Guidon, Manuel","first_name":"Manuel"},{"first_name":"Samuel","full_name":"Andermatt, Samuel","last_name":"Andermatt"},{"full_name":"Holmberg, Nico","last_name":"Holmberg","first_name":"Nico"},{"first_name":"Gregory K.","last_name":"Schenter","full_name":"Schenter, Gregory K."},{"first_name":"Anna","full_name":"Hehn, Anna","last_name":"Hehn"},{"first_name":"Augustin","full_name":"Bussy, Augustin","last_name":"Bussy"},{"first_name":"Fabian","full_name":"Belleflamme, Fabian","last_name":"Belleflamme"},{"first_name":"Gloria","full_name":"Tabacchi, Gloria","last_name":"Tabacchi"},{"full_name":"Glöß, Andreas","last_name":"Glöß","first_name":"Andreas"},{"full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael"},{"first_name":"Iain","full_name":"Bethune, Iain","last_name":"Bethune"},{"first_name":"Christopher J.","full_name":"Mundy, Christopher J.","last_name":"Mundy"},{"full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"},{"first_name":"Matt","last_name":"Watkins","full_name":"Watkins, Matt"},{"last_name":"VandeVondele","full_name":"VandeVondele, Joost","first_name":"Joost"},{"first_name":"Matthias","full_name":"Krack, Matthias","last_name":"Krack"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"}],"abstract":[{"text":"CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.","lang":"eng"}],"file":[{"date_updated":"2020-05-25T15:21:56Z","date_created":"2020-05-25T15:21:56Z","creator":"lass","file_size":4887650,"access_level":"closed","file_name":"5.0007045.pdf","file_id":"17061","content_type":"application/pdf","success":1,"relation":"main_file"}],"publication":"The Journal of Chemical Physics","ddc":["540"],"language":[{"iso":"eng"}],"external_id":{"arxiv":["2003.03868"]},"year":"2020","quality_controlled":"1","issue":"19","title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","date_created":"2020-03-10T15:12:31Z"},{"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"75963","_id":"16898","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"Performance and Efficiency in HPC with Custom Computing","_id":"32","grant_number":"PL 595/2-1 / 320898746"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","type":"conference","conference":{"name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","location":"Atlanta, GA, US"},"doi":"10.1109/SC41405.2020.00084","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}],"author":[{"first_name":"Michael","id":"24135","full_name":"Lass, Michael","orcid":"0000-0002-5708-7632","last_name":"Lass"},{"first_name":"Robert","orcid":"0000-0002-6268-539","last_name":"Schade","full_name":"Schade, Robert","id":"75963"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"}],"date_updated":"2023-08-02T14:55:59Z","page":"1127-1140","citation":{"ama":"Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>. IEEE Computer Society; 2020:1127-1140. doi:<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>","chicago":"Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">https://doi.org/10.1109/SC41405.2020.00084</a>.","ieee":"M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, Atlanta, GA, US, 2020, pp. 1127–1140, doi: <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>.","short":"M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.","bibtex":"@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }","mla":"Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, IEEE Computer Society, 2020, pp. 1127–40, doi:<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>.","apa":"Lass, M., Schade, R., Kühne, T., &#38; Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, 1127–1140. <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">https://doi.org/10.1109/SC41405.2020.00084</a>"},"place":"Los Alamitos, CA, USA","language":[{"iso":"eng"}],"external_id":{"arxiv":["2004.10811"]},"abstract":[{"text":"Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs.","lang":"eng"}],"publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","date_created":"2020-04-28T14:44:21Z","publisher":"IEEE Computer Society","year":"2020","quality_controlled":"1"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21632","user_id":"15278","department":[{"_id":"27"},{"_id":"518"}],"type":"conference","status":"public","date_updated":"2023-09-26T11:42:53Z","author":[{"first_name":"Marius","id":"40778","full_name":"Meyer, Marius","last_name":"Meyer"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"}],"main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9306963"}],"doi":"10.1109/h2rc51942.2020.00007","publication_status":"published","publication_identifier":{"isbn":["9781665415927"]},"related_material":{"link":[{"url":"https://github.com/pc2/HPCC_FPGA","relation":"supplementary_material","description":"Official repository of the benchmark suite on GitHub"}]},"citation":{"ama":"Meyer M, Kenter T, Plessl C. Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. In: <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>. ; 2020. doi:<a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>","chicago":"Meyer, Marius, Tobias Kenter, and Christian Plessl. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” In <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>, 2020. <a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">https://doi.org/10.1109/h2rc51942.2020.00007</a>.","ieee":"M. Meyer, T. Kenter, and C. Plessl, “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite,” 2020, doi: <a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>.","apa":"Meyer, M., Kenter, T., &#38; Plessl, C. (2020). Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>. <a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">https://doi.org/10.1109/h2rc51942.2020.00007</a>","bibtex":"@inproceedings{Meyer_Kenter_Plessl_2020, title={Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite}, DOI={<a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>}, booktitle={2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC)}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2020} }","short":"M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.","mla":"Meyer, Marius, et al. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>, 2020, doi:<a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>."},"keyword":["FPGA","OpenCL","High Level Synthesis","HPC benchmarking"],"language":[{"iso":"eng"}],"publication":"2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC)","abstract":[{"lang":"eng","text":"FPGAs have found increasing adoption in data center applications since a new generation of high-level tools have become available which noticeably reduce development time for FPGA accelerators and still provide high-quality results. There is, however, no high-level benchmark suite available, which specifically enables a comparison of FPGA architectures, programming tools, and libraries for HPC applications. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community."}],"date_created":"2021-04-16T10:17:22Z","title":"Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite","quality_controlled":"1","year":"2020"},{"date_created":"2019-07-23T12:03:07Z","publisher":"MDPI","title":"Accurate Sampling with Noisy Forces from Approximate Computing","issue":"2","quality_controlled":"1","year":"2020","external_id":{"arxiv":["1907.08497"]},"language":[{"iso":"eng"}],"publication":"Computation","abstract":[{"text":"In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.","lang":"eng"}],"volume":8,"author":[{"last_name":"Rengaraj","full_name":"Rengaraj, Varadarajan","first_name":"Varadarajan"},{"first_name":"Michael","orcid":"0000-0002-5708-7632","last_name":"Lass","full_name":"Lass, Michael","id":"24135"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"oa":"1","date_updated":"2023-09-26T11:43:52Z","doi":"10.3390/computation8020039","main_file_link":[{"url":"https://www.mdpi.com/2079-3197/8/2/39/pdf","open_access":"1"}],"intvolume":"         8","citation":{"apa":"Rengaraj, V., Lass, M., Plessl, C., &#38; Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. <i>Computation</i>, <i>8</i>(2), Article 39. <a href=\"https://doi.org/10.3390/computation8020039\">https://doi.org/10.3390/computation8020039</a>","bibtex":"@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }","mla":"Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i>, vol. 8, no. 2, 39, MDPI, 2020, doi:<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>.","short":"V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).","ama":"Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. <i>Computation</i>. 2020;8(2). doi:<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>","ieee":"V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” <i>Computation</i>, vol. 8, no. 2, Art. no. 39, 2020, doi: <a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>.","chicago":"Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i> 8, no. 2 (2020). <a href=\"https://doi.org/10.3390/computation8020039\">https://doi.org/10.3390/computation8020039</a>."},"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"15278","_id":"12878","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"Performance and Efficiency in HPC with Custom Computing","_id":"32","grant_number":"PL 595/2-1 / 320898746"}],"article_number":"39","type":"journal_article","status":"public"},{"status":"public","file":[{"content_type":"application/pdf","relation":"main_file","creator":"cbj","date_created":"2020-12-11T12:32:44Z","date_updated":"2020-12-11T12:32:44Z","file_name":"convBF.pdf","access_level":"open_access","file_id":"20698","file_size":200127}],"publication":"ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)","type":"conference","ddc":["000"],"language":[{"iso":"eng"}],"file_date_updated":"2020-12-11T12:32:44Z","_id":"20695","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"54"}],"user_id":"40767","year":"2020","citation":{"ieee":"C. Boeddeker, T. Nakatani, K. Kinoshita, and R. Haeb-Umbach, “Jointly Optimal Dereverberation and Beamforming,” 2020, doi: <a href=\"https://doi.org/10.1109/icassp40776.2020.9054393\">10.1109/icassp40776.2020.9054393</a>.","chicago":"Boeddeker, Christoph, Tomohiro Nakatani, Keisuke Kinoshita, and Reinhold Haeb-Umbach. “Jointly Optimal Dereverberation and Beamforming.” In <i>ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>, 2020. <a href=\"https://doi.org/10.1109/icassp40776.2020.9054393\">https://doi.org/10.1109/icassp40776.2020.9054393</a>.","ama":"Boeddeker C, Nakatani T, Kinoshita K, Haeb-Umbach R. Jointly Optimal Dereverberation and Beamforming. In: <i>ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>. ; 2020. doi:<a href=\"https://doi.org/10.1109/icassp40776.2020.9054393\">10.1109/icassp40776.2020.9054393</a>","apa":"Boeddeker, C., Nakatani, T., Kinoshita, K., &#38; Haeb-Umbach, R. (2020). Jointly Optimal Dereverberation and Beamforming. <i>ICASSP 2020 - 2020 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>. <a href=\"https://doi.org/10.1109/icassp40776.2020.9054393\">https://doi.org/10.1109/icassp40776.2020.9054393</a>","short":"C. Boeddeker, T. Nakatani, K. Kinoshita, R. 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