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

Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schutt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borstnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Mueller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Gloss A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, Vandevondele J, Krack M, Hutter J (2020)

Publication Type: Journal article, Review article

Publication year: 2020

Journal

Book Volume: 152

Article Number: 0007045

Journal Issue: 19

DOI: 10.1063/5.0007045

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-theart 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.

Involved external institutions

Universität Paderborn Germany (DE) University of Zurich / Universität Zürich (UZH) Switzerland (CH) Eidgenössische Technische Hochschule Zürich (ETHZ) / Swiss Federal Institute of Technology in Zurich Switzerland (CH) Aalto University Espoo Finland (FI) Lawrence Berkeley National Laboratory (LBNL) United States (USA) (US) IBM Zurich Research Laboratory Switzerland (CH) McGill University Canada (CA) Victoria University Australia (AU) Universität Regensburg Germany (DE) University of Lincoln United Kingdom (GB) Hewlett Packard Enterprise (HPE) Switzerland Switzerland (CH) University of Insubria / Università degli Studi dell'Insubria Italy (IT) BASF SE Germany (DE) Sci-Tech Daresbury United Kingdom (GB) Pacific Northwest National Laboratory United States (USA) (US) Paul Scherrer Institute (PSI) Switzerland (CH)

How to cite

APA:

Kühne, T.D., Iannuzzi, M., Del Ben, M., Rybkin, V.V., Seewald, P., Stein, F.,... Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations. Journal of Chemical Physics, 152(19). https://doi.org/10.1063/5.0007045

MLA:

Kühne, Thomas D., et al. "CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations." Journal of Chemical Physics 152.19 (2020).

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