CP2K
Quantum chemistry and solid state physics software. Supports DFT, GPW/GAPW methods, geometry optimization, cell optimization, and ab initio molecular dynamics for periodic and molecular systems.
| Version | 2025.2 |
|---|---|
| Creator | CP2K Developers |
| Delivery | docker |
| Install | docker pull paramus/cp2k:2025.2 |
| Requirements | docker: True; ram: 4GB; disk: 2GB; mpi: Enabled |
Keywords
quantum-chemistrydftsolid-stateperiodic-systemsab-initio-mdgpwgapw
Citation
CP2K: An electronic structure and molecular dynamics software package