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检索条件"机构=Centre for Parallel and Distributed Computing School of Computer Science"
183 条 记 录,以下是181-190 订阅
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CP2K: An electronic structure and molecular dynamics software package quickstep: Efficient and accurate electronic structure calculations
arXiv
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arXiv 2020年
作者: Kühne, Thomas D. Iannuzzi, Marcella Ben, Mauro Del Rybkin, Vladimir V. Seewald, Patrick Stein, Frederick Laino, Teodoro Khaliullin, Rustam Z. Schütt, Ole Schiffmann, Florian Golze, Dorothea Wilhelm, Jan Chulkov, Sergey Bani-Hashemian, Mohammad Hossein Weber, Valéry Borštnik, Urban Taillefumier, Mathieu Jakobovits, Alice Shoshana Lazzaro, Alfio Pabst, Hans Müller, Tiziano Schade, Robert Guidon, Manuel Andermatt, Samuel Holmberg, Nico Schenter, Gregory K. Hehn, Anna Bussy, Augustin Belleflamme, Fabian Tabacchi, Gloria Glöß, Andreas Lass, Michael Bethune, Iain Mundy, Christopher J. Plessl, Christian Watkins, Matt VandeVondele, Joost Krack, Matthias Hutter, Jürg Dynamics of Condensed Matter and Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry University of Zurich Winterthurerstrasse 190 ZürichCH-8057 Switzerland Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States IBM Research - Zurich Säumerstrasse 4 RüschlikonCH-8803 Switzerland Department of Chemistry McGill University CH-801 Sherbrooke St. West MontrealQCH3A 0B8 Canada Department of Materials ETH Zürich ZürichCH-8092 Switzerland Centre of Policy Studies Victoria University Melbourne Australia Department of Applied Physics Aalto University Otakaari 1 EspooFI-02150 Finland Institute of Theoretical Physics University of Regensburg Universitätsstraße 31 RegensburgD-93053 Germany School of Mathematics and Physics University of Lincoln Brayford Pool Lincoln United Kingdom Integrated Systems Laboratory ETH Zürich ZürichCH-8092 Switzerland Scientific IT Services ETH Zürich Zürich Switzerland ETH Zürich HPE Switzerland GmbH Basel Switzerland Intel Extreme Computing Software and Systems Zürich Switzerland Department of Computer Science and Paderborn Center for Parallel Computing Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry and Materials Science Aalto University P.O. Box 16100 Aalto00076 Finland Physical Science Division Pacific Northwest National Laboratory P. O. Box 999 RichlandWA99352 United States Department of Science and High Technology University of Insubria INSTM via Valleggio 9 ComoI-22100 Italy BASF SE Carl-Bosch-Straße 38 Ludwigshafen am RheinD-67056 Germany Hartree Centre Science and Technology Facilities Council United Kingdom Laboratory for Scientific Computing and Modelling Paul Scherrer Institute Villigen PSICH-5232 Switzerland
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-parall... 详细信息
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An environment for sustainable research software in Germany and beyond: Current state, open challenges, and call for action
arXiv
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arXiv 2020年
作者: Anzt, Hartwig Bach, Felix Druskat, Stephan Löffler, Frank Loewe, Axel Renard, Bernhard Y. Seemann, Gunnar Struck, Alexander Achhammer, Elke Aggarwal, Piush Appel, Franziska Bader, Michael Brusch, Lutz Busse, Christian Chourdakis, Gerasimos Dabrowski, Piotr W. Ebert, Peter Flemisch, Bernd Friedl, Sven Fritzsch, Bernadette Funk, Maximilian D. Gast, Volker Goth, Florian Grad, Jean-Noël Hermann, Sibylle Hohmann, Florian Janosch, Stephan Kutra, Dominik Linxweiler, Jan Muth, Thilo Peters-Kottig, Wolfgang Rack, Fabian Raters, Fabian H.C. Rave, Stephan Reina, Guido Reißig, Malte Ropinski, Timo Schaarschmidt, Joerg Seibold, Heidi Thiele, Jan P. Uekerman, Benjamin Unger, Stefan Weeber, Rudolf Germany Innovative Computing Lab University of Tennessee KnoxvilleTN United States Department of English Studies Friedrich Schiller University Jena Germany Germany Department of Computer Science Humboldt-Universität zu Berlin Germany Heinz Nixdorf Chair for Distributed Information Systems Friedrich Schiller University Jena Germany Michael Stifel Center Jena Germany Center for Computation and Technology Louisiana State University Baton Rouge United States Germany Robert Koch Institute Berlin Germany Hasso Plattner Institute Faculty of Digital Engineering University of Potsdam Germany Institute for Experimental Cardiovascular Medicine University Heart Centre Freiburg Bad Krozingen Germany Faculty of Medicine University of Freiburg Freiburg Germany Matters of Activity. Image Space Material. Cluster of Excellence at Humboldt-Universität zu Berlin Germany Technische Universität München Germany Language Technology Lab Universität Duisburg-Essen Germany Germany Department of Informatics Technical University of Munich Germany Technische Universität Dresden Germany Deutsches Krebsforschungszentrum Heidelberg Germany Scientific Computing in Computer Science Technical University Munich Germany School of Computing Communication and Business Hochschule für Technik und Wirtschaft Berlin Germany Center for Bioinformatics Saar Saarland Informatics Campus Germany Institute for Modelling Hydraulic and Environmental Systems University of Stuttgart Germany Berlin Institute of Health Germany Scientific Computing Alfred Wegener Institute Helmholtz Center for Polar and Marine Research Bremerhaven Germany Max-Planck-Gesellschaft e.V. Institut für Theoretische Physik und Astrophysik Universität Würzburg Germany Institut für Computerphysik University of Stuttgart Germany University Library University of Stuttgart Germany Universität Bremen Germany Max Planck Institute of Molecular Cell Biology and Genetics Dresden Germany European Molecular Biology Laboratory Heidelb
Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in its... 详细信息
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Roadmap on Electronic Structure Codes in the Exascale Era
arXiv
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arXiv 2022年
作者: Gavini, Vikram Baroni, Stefano Blum, Volker Bowler, David R. Buccheri, Alexander Chelikowsky, James R. Das, Sambit Dawson, William Delugas, Pietro Dogan, Mehmet Draxl, Claudia Galli, Giulia Genovese, Luigi Giannozzi, Paolo Giantomassi, Matteo Gonze, Xavier Govoni, Marco Gulans, Andris Gygi, François Herbert, John M. Kokott, Sebastian Kühne, Thomas D. Liou, Kai-Hsin Miyazaki, Tsuyoshi Motamarri, Phani Nakata, Ayako Pask, John E. Plessl, Christian Ratcliff, Laura E. Richard, Ryan M. Rossi, Mariana Schade, Robert Scheffler, Matthias Schütt, Ole Suryanarayana, Phanish Torrent, Marc Truflandier, Lionel Windus, Theresa L. Xu, Qimen Yu, Victor W.-Z. Perez, Danny Department of Mechanical Engineering University of Michigan Ann ArborMI48109 United States SISSA ISAS Trieste Trieste34136 Italy IOM-CNR Trieste Trieste34136 Italy Duke University DurhamNC27708 United States London Centre for Nanotechnology LondonWC1H 0AH United Kingdom WPI-MANA National Institute for Materials Science Ibaraki305-0044 Japan Humboldt-Universität zu Berlin Berlin10117 Germany McKetta Department of Chemical Engineering University of Texas at Austin AustinTX78712 United States Center for Computational Materials Oden Institute University of Texas at Austin AustinTX78712 United States Department of Physics University of Texas at Austin AustinTX78712 United States RIKEN Center for Computational Science Hyogo Kobe650-0047 Japan Pritzker School of Molecular Engineering University of Chicago ChicagoIL60637 United States Materials Science Division Argonne National Laboratory LemontIL60439 United States Université Grenoble Alpes MEM L_Sim GrenobleF-38000 France University of Udine Udine33100 Italy IMCN Université catholique de Louvain Louvain-la-neuve Belgium University of Latvia RīgaLV-1586 Latvia University of California DavisCA95616 United States Department of Chemistry & Biochemistry The Ohio State University ColumbusOH43210 United States Berlin14195 Germany Dynamics of Condensed Matter Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University D-33098 Germany Paderborn Center for Parallel Computing Paderborn University D-33098 Germany Department of Computational and Data Sciences Indian Institute of Science Karnataka Bengaluru560012 India Lawrence Livermore National Laboratory LivermoreCA94550 United States Department of Computer Science Paderborn University D-33098 Germany Centre for Computational Chemistry School of Chemistry University of Bristol BristolBS8 1TS United Kingdom Ames National Laboratory AmesIA50011 United States Iowa State University AmesIA50
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various ... 详细信息
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