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      CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

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      The Journal of Chemical Physics
      AIP Publishing
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          Abstract

          <p class="first" id="d5966074e530">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-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 extension. </p>

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          Journal
          The Journal of Chemical Physics
          J. Chem. Phys.
          AIP Publishing
          0021-9606
          1089-7690
          May 21 2020
          May 21 2020
          : 152
          : 19
          : 194103
          Affiliations
          [1 ]Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany
          [2 ]Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland
          [3 ]Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
          [4 ]IBM Research Europe, CH-8803 Rüschlikon, Switzerland
          [5 ]Department of Chemistry, McGill University, CH-801 Sherbrooke St. West, Montreal, Quebec H3A 0B8, Canada
          [6 ]Department of Materials, ETH Zürich, CH-8092 Zürich, Switzerland
          [7 ]Centre of Policy Studies, Victoria University, Melbourne, Australia
          [8 ]Department of Applied Physics, Aalto University, Otakaari 1, FI-02150 Espoo, Finland
          [9 ]Institute of Theoretical Physics, University of Regensburg, Universitätsstraße 31, D-93053 Regensburg, Germany
          [10 ]School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln, United Kingdom
          [11 ]Integrated Systems Laboratory, ETH Zürich, CH-8092 Zürich, Switzerland
          [12 ]Scientific IT Services, ETH Zürich, Zürich, Switzerland
          [13 ]Swiss National Supercomputing Centre (CSCS), ETH Zürich, Zürich, Switzerland
          [14 ]HPE Switzerland GmbH, Basel, Switzerland
          [15 ]Intel Extreme Computing, Software and Systems, Zürich, Switzerland
          [16 ]Department of Computer Science and Paderborn Center for Parallel Computing, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany
          [17 ]Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, 00076 Aalto, Finland
          [18 ]Physical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA
          [19 ]Department of Science and High Technology, University of Insubria and INSTM, via Valleggio 9, I-22100 Como, Italy
          [20 ]BASF SE, Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, Germany
          [21 ]Hartree Centre, Science and Technology Facilities Council, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom
          [22 ]Laboratory for Scientific Computing and Modelling, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland
          Article
          10.1063/5.0007045
          33687235
          27f63926-8ad1-4c02-a3bd-00f4f200e504
          © 2020
          History

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