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

Kuehne Thomas D.; Iannuzzi Marcella; Del Ben MauroRybkin Vladimir V.Seewald PatrickStein FrederickLaino TeodoroKhaliullin Rustam Z.Schutt OleSchiffmann FlorianGolze DorotheaWilhelm JanChulkov SergeyBani-Hashemian Mohammad HosseinWeber ValeryBorstnik UrbanTaillefumier MathieuJakobovits Alice ShoshanaLazzaro AlfioPabst HansMueller TizianoSchade RobertGuidon ManuelAndermatt SamuelHolmberg NicoSchenter Gregory K.Hehn AnnaBussy AugustinBelleflamme FabianTabacchi GloriaGloss AndreasLass MichaelBethune IainMundy Christopher J.Plessl ChristianWatkins MattVandeVondele JoostKrack MatthiasHutter Jurg

首页> 外文期刊>The Journal of Chemical Physics >CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

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

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

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摘要

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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《The Journal of Chemical Physics》 |2020年第19期|共47页
作者
Kuehne Thomas D.; Iannuzzi Marcella; Del Ben MauroRybkin Vladimir V.Seewald PatrickStein FrederickLaino TeodoroKhaliullin Rustam Z.Schutt OleSchiffmann FlorianGolze DorotheaWilhelm JanChulkov SergeyBani-Hashemian Mohammad HosseinWeber ValeryBorstnik UrbanTaillefumier MathieuJakobovits Alice ShoshanaLazzaro AlfioPabst HansMueller TizianoSchade RobertGuidon ManuelAndermatt SamuelHolmberg NicoSchenter Gregory K.Hehn AnnaBussy AugustinBelleflamme FabianTabacchi GloriaGloss AndreasLass MichaelBethune IainMundy Christopher J.Plessl ChristianWatkins MattVandeVondele JoostKrack MatthiasHutter Jurg;
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Paderborn Univ, Chair Theoret Chem, Dynam Condensed Matter, Warburger Str 100, D-33098 Paderborn, Germany;

Univ Zurich, Dept Chem, Winterthurerstr 190, CH-8057 Zurich, Switzerland;

Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USAIBM Res Europe, CH-8803 Ruschlikon, SwitzerlandMcGill Univ, Dept Chem, CH-801 Sherbrooke St West, Montreal, PQ H3A 0B8, CanadaSwiss Fed Inst Technol, Dept Mat, CH-8092 Zurich, SwitzerlandVictoria Univ, Ctr Policy Studies, Melbourne, Vic, AustraliaAalto Univ, Dept Appl Phys, Otakaari 1, FI-02150 Espoo, FinlandUniv Regensburg, Inst Theoret Phys, Univ Str 31, D-93053 Regensburg, GermanyUniv Lincoln, Sch Math & Phys, Lincoln, EnglandSwiss Fed Inst Technol, Integrated Syst Lab, CH-8092 Zurich, SwitzerlandSwiss Fed Inst Technol, Sci IT Serv, Zurich, SwitzerlandSwiss Fed Inst Technol, Swiss Natl Supercomp Ctr CSCS, Zurich, SwitzerlandHPE Switzerland GmbH, Basel, SwitzerlandIntel Extreme Comp Software & Syst, Zurich, SwitzerlandPaderborn Univ, Dept Comp Sci, Warburger Str 100, D-33098 Paderborn, GermanyAalto Univ, Dept Chem & Mat Sci, POB 16100, Aalto 00076, FinlandUniv Insubria, Dept Sci & High Technol, Via Valleggio 9, I-22100 Como, ItalyBASF SE, Carl Bosch Str 38, D-67056 Ludwigshafen, GermanySci & Technol Facil Council, Hartree Ctr, Sci Tech Daresbury, Warrington WA4 4AD, Cheshire, EnglandPacific Northwest Natl Lab, Phys Sci Div, POB 999, Richland, WA 99352 USAPaul Scherrer Inst, Lab Sci Comp & Modelling, CH-5232 Villigen, Switzerland;

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中图分类物理化学（理论化学）、化学物理学;
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

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