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1 Ergebnisse
1
CP2K: An electronic structure and molecular dynamics softwa..:
Kühne, Thomas D
;
Iannuzzi, Marcella
;
Del Ben, Mauro
...
info:eu-repo/semantics/altIdentifier/wos/WOS:000536864800001. , 2020
Link:
http://hdl.handle.net/11383/2094314
RT Journal T1
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
UL https://suche.suub.uni-bremen.de/peid=base-ftuninsubriairis:oai:irinsubria.uninsubria.it:11383_2094314&Exemplar=1&LAN=DE A1 Kühne, Thomas D A1 Iannuzzi, Marcella A1 Del Ben, Mauro A1 Rybkin, Vladimir V A1 Seewald, Patrick A1 Stein, Frederick A1 Laino, Teodoro A1 Khaliullin, Rustam Z A1 Schütt, Ole A1 Schiffmann, Florian A1 Golze, Dorothea A1 Wilhelm, Jan A1 Chulkov, Sergey A1 Bani-Hashemian, Mohammad Hossein A1 Weber, Valéry A1 Borštnik, Urban A1 Taillefumier, Mathieu A1 Jakobovits, Alice Shoshana A1 Lazzaro, Alfio A1 Pabst, Hans A1 Müller, Tiziano A1 Schade, Robert A1 Guidon, Manuel A1 Andermatt, Samuel A1 Holmberg, Nico A1 Schenter, Gregory K A1 Hehn, Anna A1 Bussy, Augustin A1 Belleflamme, Fabian A1 Tabacchi, Gloria A1 Glöß, Andreas A1 Lass, Michael A1 Bethune, Iain A1 Mundy, Christopher J A1 Plessl, Christian A1 Watkins, Matt A1 VandeVondele, Joost A1 Krack, Matthias A1 Hutter, Jürg YR 2020 K1 CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state K1 liquid K1 molecular K1 and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art 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 extensio JF info:eu-repo/semantics/altIdentifier/wos/WOS:000536864800001 LK http://hdl.handle.net/11383/2094314 DO http://hdl.handle.net/11383/2094314 SF ELIB - SuUB Bremen
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