CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

Abstract

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.

Dielectric breakdown in HfO2 dielectrics: Using multiscale modeling to identify the critical physical processes involved in oxide degradation

“…However, the effective field enhancement factor γ is substituted by the local dipole μ eff induced by the defect generation process, as demonstrated by the recent DFT calculations directly including the effect of applied E field in simulations of defect generation and diffusion. 13,54 C. Density functional theory calculations DFT calculations were performed using the CP2K simulation package 55 with a hybrid density functional. As in previous calculations, 54 we employed the so-called PBE0-TC-LRC density functional, where the exact exchange interaction is truncated at 4 Å, and above this range separation, the truncated exchange is replaced by an approximation of the exchange using a generalized gradient approximation (GGA) PBE exchange-hole formalism 56 of the PBE0 57 functional.…”