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

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Journal Title
Journal ISSN
Volume Title
A2 Katsausartikkeli tieteellisessä aikakauslehdessä
Date
2020-05-21
Major/Subject
Mcode
Degree programme
Language
en
Pages
47
Series
Journal of Chemical Physics, Volume 152, issue 19
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.
Description
| openaire: EC/H2020/824143/EU//MAX
Keywords
DENSITY-FUNCTIONAL THEORY, RANDOM-PHASE-APPROXIMATION, LOCALIZED WANNIER FUNCTIONS, CONSISTENT-FIELD THEORY, LONG-RANGE INTERACTIONS, DER-WAALS INTERACTIONS, AB-INITIO CALCULATIONS, NMR CHEMICAL-SHIFTS, PARTICLE MESH EWALD, PLANE-WAVES SCHEME
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Citation
Kuehne, T D, Iannuzzi, M, Del Ben, M, Rybkin, V V, Seewald, P, Stein, F, Laino, T, Khaliullin, R Z, Schutt, O, Schiffmann, F, Golze, D, Wilhelm, J, Chulkov, S, Bani-Hashemian, M H, Weber, V, Borstnik, U, Taillefumier, M, Jakobovits, A S, Lazzaro, A, Pabst, H, Mueller, T, Schade, R, Guidon, M, Andermatt, S, Holmberg, N, Schenter, G K, Hehn, A, Bussy, A, Belleflamme, F, Tabacchi, G, Gloss, A, Lass, M, Bethune, I, Mundy, C J, Plessl, C, Watkins, M, VandeVondele, J, Krack, M & Hutter, J 2020, ' CP2K : An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations ', Journal of Chemical Physics, vol. 152, no. 19, 0007045 . https://doi.org/10.1063/5.0007045