“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.

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

Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben et al. · May 19, 2020 · Physics and Astronomy

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.

Free PDF DOI: 10.1063/5.0007045