S.E. Harnstrarn, D. Moy, 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.
S.E. Harnstrarn, D. Moy, et al.
Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
S.W. Bedell, H. Chen, et al.
MRS Proceedings 2004
C.-K. Hu
MRS Spring Meeting 1998
J.W.M. Frenken, R.J. Hamers, et al.
Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films