Peter Nirmalraj, Damien Thompson, et al.
Nature Materials
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.
Peter Nirmalraj, Damien Thompson, et al.
Nature Materials
F.F. Abraham, D. Schneider, et al.
MRS Fall Meeting 1996
Y. Pastol, G. Arjavalingam, et al.
Synthetic Metals
D. Edelstein
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