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


Abstract

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-artab initiomolecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithmsimplemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient andaccurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods usingthe Gaussian and plane wave approach and its augmented all-electron extension.

Abstract

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-artab initiomolecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithmsimplemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient andaccurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods usingthe Gaussian and plane wave approach and its augmented all-electron extension.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Physics and Astronomy
Physical Sciences > Physical and Theoretical Chemistry
Uncontrolled Keywords:Physical and Theoretical Chemistry, General Physics and Astronomy
Language:English
Date:21 May 2020
Deposited On:03 Dec 2020 12:18
Last Modified:04 Dec 2020 21:01
Publisher:American Institute of Physics
ISSN:0021-9606
OA Status:Hybrid
Publisher DOI:https://doi.org/10.1063/5.0007045
Project Information:
  • : FunderH2020
  • : Grant ID716142
  • : Project TitleGreenOnWaterCat - Unravelling the Nature of Green Organic â��On-Waterâ�� Catalysis via Novel Quantum Chemical Methods

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