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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
Kühne, Thomas D; Iannuzzi, Marcella; Del Ben, Mauro; 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; Borstnik, 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.
Afiliação
  • Kühne TD; Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany.
  • Iannuzzi M; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Del Ben M; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
  • Rybkin VV; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Seewald P; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Stein F; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Laino T; IBM Research Europe, CH-8803 Rüschlikon, Switzerland.
  • Khaliullin RZ; Department of Chemistry, McGill University, CH-801 Sherbrooke St. West, Montreal, Quebec H3A 0B8, Canada.
  • Schütt O; Department of Materials, ETH Zürich, CH-8092 Zürich, Switzerland.
  • Schiffmann F; Centre of Policy Studies, Victoria University, Melbourne, Australia.
  • Golze D; Department of Applied Physics, Aalto University, Otakaari 1, FI-02150 Espoo, Finland.
  • Wilhelm J; Institute of Theoretical Physics, University of Regensburg, Universitätsstraße 31, D-93053 Regensburg, Germany.
  • Chulkov S; School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln, United Kingdom.
  • Bani-Hashemian MH; Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland.
  • Weber V; IBM Research Europe, CH-8803 Rüschlikon, Switzerland.
  • Borstnik U; Scientific IT Services, ETH Zürich, Zürich, Switzerland.
  • Taillefumier M; Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland.
  • Jakobovits AS; Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland.
  • Lazzaro A; HPE Switzerland GmbH, Basel, Switzerland.
  • Pabst H; Intel Extreme Computing, Software and Systems, Zürich, Switzerland.
  • Müller T; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Schade R; Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany.
  • Guidon M; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Andermatt S; Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland.
  • Holmberg N; Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, 00076 Aalto, Finland.
  • Schenter GK; Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA.
  • Hehn A; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Bussy A; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Belleflamme F; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
  • Tabacchi G; Department of Science and High Technology, University of Insubria and INSTM, via Valleggio 9, I-22100 Como, Italy.
  • Glöß A; BASF SE, Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, Germany.
  • Lass M; Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany.
  • Bethune I; Hartree Centre, Science and Technology Facilities Council, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom.
  • Mundy CJ; Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA.
  • Plessl C; Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany.
  • Watkins M; School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln, United Kingdom.
  • VandeVondele J; Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland.
  • Krack M; Laboratory for Scientific Computing and Modelling, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland.
  • Hutter J; Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.
J Chem Phys ; 152(19): 194103, 2020 May 21.
Article em En | MEDLINE | ID: mdl-33687235
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Alemanha
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Alemanha