CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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A2 Katsausartikkeli tieteellisessä aikakauslehdessä
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Date
2020-05-21
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Language
en
Pages
47
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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