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