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

Open access
Date
2020-05-21Type
- Journal Article
Citations
Cited 350 times in
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Cited 378 times in
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ETH Bibliography
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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-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. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000420659Publication status
publishedExternal links
Journal / series
The Journal of Chemical PhysicsVolume
Pages / Article No.
Publisher
American Institute of PhysicsFunding
277910 - Discovery and Insight with Advanced Models Of Nanoscale Dimensions (EC)
824143 - MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design (EC)
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Show all metadata
Citations
Cited 350 times in
Web of Science
Cited 378 times in
Scopus
ETH Bibliography
yes
Altmetrics