Statements (53)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
quantum chemistry software molecular dynamics software |
| gptkbp:application |
quantum chemistry
solid state physics molecular dynamics atomistic simulations |
| gptkbp:citation |
J. Hutter et al., WIREs Comput Mol Sci 2014, 4, 15-25
|
| gptkbp:developer |
gptkb:CP2K_developers_group
|
| gptkbp:feature |
gptkb:Ewald_summation
gptkb:DFT+U gptkb:time-dependent_DFT path integral molecular dynamics hybrid functionals periodic boundary conditions geometry optimization pseudopotentials transition state search free energy calculations Gaussian basis sets QM/MM simulations excited state calculations linear scaling methods metadynamics molecular dynamics trajectories plane wave basis sets thermodynamic integration vibrational analysis |
| gptkbp:firstReleased |
2000s
|
| gptkbp:format |
text-based input files
text-based output files |
| gptkbp:hasMethod |
gptkb:Hartree-Fock
gptkb:density_functional_theory classical force fields semi-empirical methods mixed quantum-classical methods |
| https://www.w3.org/2000/01/rdf-schema#label |
CP2K
|
| gptkbp:license |
gptkb:GNU_General_Public_License
|
| gptkbp:operatingSystem |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:parallelization |
gptkb:MPI
gptkb:OpenMP |
| gptkbp:programmingLanguage |
gptkb:Fortran
|
| gptkbp:repository |
https://github.com/cp2k/cp2k
|
| gptkbp:usedFor |
biochemistry
chemistry materials science physics |
| gptkbp:website |
https://www.cp2k.org/
|
| gptkbp:bfsParent |
gptkb:Azure_HC-series_VMs
gptkb:Quantum_ESPRESSO |
| gptkbp:bfsLayer |
6
|