J.W.M. Frenken, R.J. Hamers, et al.
Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
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-theart 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.
J.W.M. Frenken, R.J. Hamers, et al.
Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
S. Cohen, J.C. Liu, et al.
MRS Spring Meeting 1999
E. Mendez, L.L. Chang, et al.
Surface Science
Ming L. Yu, Lisa A. DeLouise
Surface Science Reports