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.

Keywords

Affiliated Institutions

• Paderborn University DE
• University of Lincoln GB
• BASF (Germany) DE
• CSCS - Swiss National Supercomputing Centre
• Lawrence Berkeley National Laboratory US
• University of Zurich CH
• University of Regensburg DE
• University of Insubria IT
• ETH Zurich CH
• Aalto University FI
• McGill University CA
• IBM Research - Zurich CH
• Sci-Tech Daresbury GB
• Science and Technology Facilities Council GB
• Pacific Northwest National Laboratory US
• National Interuniversity Consortium of Materials Science and Technology IT
• Paul Scherrer Institute CH
• Victoria University AU

Related Publications