CP2K: an electronic structure and molecular dynamics software package - Quickstep: efficient and accurate electronic structure calculations

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Kühne, Thomas D, Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V, Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z, Schütt, Ole, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borštnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K, Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J, Plessl, Christian, Watkins, Matt, Vandevondele, J, Krack, Matthias and 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). ISSN 0021-9606

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Item type Article
URI https://vuir.vu.edu.au/id/eprint/41567
DOI https://doi.org/10.1063/5.0007045
Official URL https://aip.scitation.org/doi/10.1063/5.0007045
Subjects Historical > FOR Classification > 0204 Condensed Matter Physics
Current > Division/Research > Centre of Policy Studies (CoPS)
Keywords CP2K; software package; electronic structure simulations; density functional theory; multiple post–Hartree–Fock methods; Gaussian and plane wave approach
Citations in Scopus 245 - View on Scopus
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