The Journal of Chemical Physics· 2020Q1· Review
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
- 4,204citations
- Q1SCImago
- 2020year
Short summary
CP2K is an open-source software package designed for atomistic simulations across various systems, excelling in massively parallel and linear-scaling electronic structure methods.
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Key points
- CP2K is an open-source package for atomistic simulations of diverse systems.
- It is optimized for massively parallel and linear-scaling electronic structure methods.
- The software utilizes novel algorithms for high-performance computing.
- Key methods include density functional theory and post-Hartree-Fock approaches.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. The Journal of Chemical Physics, 2020 · DOI ↗
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Field: Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and OpticsPhysics and Astronomy