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

Thomas D Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm (+18 others)
<span title="2020-05-21">2020</span>
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
more &raquo; ... ts the main capabilities of CP2K to perform efficient andaccurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods usingthe Gaussian and plane wave approach and its augmented all-electron extension.
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