CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
By T. Kuhne, Marcella Iannuzzi, M. D. Ben, V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, F. Schiffmann and 29 more. Journal of Chemical Physics, 2020
3,532 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/fedef38a45a6d88076e2a3d38982d41410319c7b
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In Atomic and Molecular Physics, and Optics
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- Linfeng Zhang
- Han Wang
- Lucie Delemotte
- Omar Valsson
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In Electrical and Electronic Engineering
Citations in the corpus
- A foundation model for atomistic materials chemistry. (2023, positive): “The proprietary GNoME ( 28 ) (NequIP architecture ( 16 )) model also starts from MP, but uses a complex active learning workflow to generate and train on a dataset of inorganic crystals nearly two orders of magnitude larger than MPtrj.”
- Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, background): “[393] DESMOND Umbrella sampling, Metadynamics, replica exchange [394] LAMMPS Harmonic restraints, applying external forces, replica exchange, parallel replica dynamics, temperature accelerated dynamics, original hyperdynamics, local hyperdynamics.”
- Deep Potentials for Materials Science (2022, methodology): “Data files can be written in one of the following package formats: VASP [66, 67], LAMMPS [81], Gaussian [85], SIESTA [86], CP2K [87], QE [68], FHI-aims [88], QUIP [89], PWmat [14, 15], AMBER [90], GROMACS [84], and ABA-CUS [69].”