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

Thomas D. Kuehne*, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valery Weber, Urban Borstnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans PabstTiziano Mueller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria Tabacchi, Andreas Gloss, Michael Lass, Iain Bethune, Christopher J. Mundy, Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, Jurg Hutter

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

9 Sitaatiot (Scopus)

Abstrakti

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.

AlkuperäiskieliEnglanti
Artikkeli0007045
Sivumäärä47
JulkaisuJournal of Chemical Physics
Vuosikerta152
Numero19
DOI - pysyväislinkit
TilaJulkaistu - 21 toukokuuta 2020
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Siteeraa tätä

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., ... 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), [0007045]. https://doi.org/10.1063/5.0007045