# 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” (2020), by Thomas D. Kühne et al. Physics and Astronomy research paper. Original abstract below, unchanged. A free PDF is available.

- Authors: Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schütt, Florian Schiffmann et al.
- Published: May 19, 2020
- Field: Physics and Astronomy
- DOI: https://doi.org/10.1063/5.0007045
- Free PDF: https://arxiv.org/pdf/2003.03868

## 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.

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