Publication: CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Bani-Hashemian, M. H., Weber, V., Borštnik, 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), 194103. https://doi.org/10.1063/5.0007045
Abstract
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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-artab initiomolecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithmsimplemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perf
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- Kühne, Thomas D
- Del Ben, Mauro
- Rybkin, Vladimir V
- Seewald, Patrick
- Stein, Frederick
- Laino, Teodoro
- Khaliullin, Rustam Z
- Schütt, Ole
- Schiffmann, Florian
- 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
- Hehn, Anna
- Bussy, Augustin
- Belleflamme, Fabian
- VandeVondele, Joost
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Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Bani-Hashemian, M. H., Weber, V., Borštnik, 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), 194103. https://doi.org/10.1063/5.0007045
