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

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-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 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.