CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. KühneDynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Paderborn University 1 , Warburger Str. 100, D-33098 Paderborn, GermanyMarcella IannuzziDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandMauro Del BenComputational Research Division, Lawrence Berkeley National Laboratory 3 , Berkeley, California 94720, USAVladimir V. RybkinDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandPatrick SeewaldDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandFrederick SteinDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandTeodoro LainoIBM Research Europe 4 , CH-8803 Rüschlikon, SwitzerlandRustam Z. KhaliullinDepartment of Chemistry, McGill University 5 , CH-801 Sherbrooke St. West, Montreal, Quebec H3A 0B8, CanadaOle SchüttDepartment of Materials, ETH Zürich 6 , CH-8092 Zürich, SwitzerlandFlorian SchiffmannCentre of Policy Studies, Victoria University 7 , Melbourne, AustraliaDorothea GolzeDepartment of Applied Physics, Aalto University 8 , Otakaari 1, FI-02150 Espoo, FinlandJan WilhelmInstitute of Theoretical Physics, University of Regensburg 9 , Universitätsstraße 31, D-93053 Regensburg, GermanySergey K. ChulkovSchool of Mathematics and Physics, University of Lincoln 10 , Brayford Pool, Lincoln, United KingdomMohammad Hossein Bani-HashemianIntegrated Systems Laboratory, ETH Zürich 11 , CH-8092 Zürich, SwitzerlandValéry WeberIBM Research Europe 4 , CH-8803 Rüschlikon, SwitzerlandUrban BorštnikScientific IT Services, ETH Zürich 12 , Zürich, SwitzerlandMathieu TaillefumierSwiss National Supercomputing Centre (CSCS), ETH Zürich 13 , Zürich, SwitzerlandAlice Shoshana JakobovitsSwiss National Supercomputing Centre (CSCS), ETH Zürich 13 , Zürich, SwitzerlandAlfio LazzaroHans PabstTiziano MüllerDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandRobert R. SchadeDepartment of Computer Science and Paderborn Center for Parallel Computing, Paderborn University 16 , Warburger Str. 100, D-33098 Paderborn, GermanyManuel GuidonDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandSamuel AndermattIntegrated Systems Laboratory, ETH Zürich 11 , CH-8092 Zürich, SwitzerlandNico HolmbergDepartment of Chemistry and Materials Science, Aalto University 17 , P.O. Box 16100, 00076 Aalto, FinlandGregory K. SchenterPhysical Science Division, Pacific Northwest National Laboratory 18 , P.O. Box 999, Richland, Washington 99352, USAAnna HehnDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandAugustin BussyDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandFabian BelleflammeDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, SwitzerlandGloria TabacchiDepartment of Science and High Technology, University of Insubria and INSTM 19 , via Valleggio 9, I-22100 Como, ItalyAndreas GlößBASF SE 20 , Carl-Bosch-Straße 38, D-67056 Ludwigshafen am Rhein, GermanyMichael LassDepartment of Computer Science and Paderborn Center for Parallel Computing, Paderborn University 16 , Warburger Str. 100, D-33098 Paderborn, GermanyIain BethuneHartree Centre, Science and Technology Facilities Council 21 , Sci-Tech Daresbury, Warrington WA4 4AD, United KingdomChristopher J. MundyPhysical Science Division, Pacific Northwest National Laboratory 18 , P.O. Box 999, Richland, Washington 99352, USAChristian PlesslDepartment of Computer Science and Paderborn Center for Parallel Computing, Paderborn University 16 , Warburger Str. 100, D-33098 Paderborn, GermanyMatthew B. WatkinsSchool of Mathematics and Physics, University of Lincoln 10 , Brayford Pool, Lincoln, United KingdomJoost VandeVondeleSwiss National Supercomputing Centre (CSCS), ETH Zürich 13 , Zürich, SwitzerlandMatthias KrackLaboratory for Scientific Computing and Modelling, Paul Scherrer Institute 22 , CH-5232 Villigen PSI, SwitzerlandJürg HutterDepartment of Chemistry, University of Zurich 2 , Winterthurerstrasse 190, CH-8057 Zürich, Switzerland
2020en
ABI
Аннотация
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.
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