Kuehne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schutt, Ole and Schiffmann, Florian and Golze, Dorothea and Wilhelm, Jan and Chulkov, Sergey and Bani-Hashemian, Mohammad Hossein and Weber, Valery and Borstnik, Urban and Taillefumier, Mathieu and Jakobovits, Alice Shoshana and Lazzaro, Alfio and Pabst, Hans and Mueller, Tiziano and Schade, Robert and Guidon, Manuel and Andermatt, Samuel and Holmberg, Nico and Schenter, Gregory K. and Hehn, Anna and Bussy, Augustin and Belleflamme, Fabian and Tabacchi, Gloria and Gloss, Andreas and Lass, Michael and Bethune, Iain and Mundy, Christopher J. and Plessl, Christian and Watkins, Matt and VandeVondele, Joost and Krack, Matthias and Hutter, Jurg (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, 1089-7690
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled 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; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Mar 2021 11:37 |
| Last Modified: | 23 Mar 2021 11:37 |
| URI: | https://pred.uni-regensburg.de/id/eprint/44538 |
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