F.M. D'Heurle
Metallurgical and Materials Transactions B
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.
F.M. D'Heurle
Metallurgical and Materials Transactions B
D.E. Fowler, D.C. Miller
Surface Science Spectra
Julien Autebert, Aditya Kashyap, et al.
Langmuir
M.F. Crommie, C. Lutz, et al.
Surface Science