CP2K

E645123

density functional theory code molecular dynamics software open-source software solid-state physics software

CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.

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Statements (53)

Predicate	Object
instanceOf	density functional theory code ⓘ molecular dynamics software ⓘ open-source software ⓘ solid-state physics software ⓘ
applicationDomain	biophysics ⓘ chemistry ⓘ materials science ⓘ solid-state physics ⓘ
hasFeature	efficient treatment of large systems ⓘ extensive input options for workflows ⓘ interfaces to external visualization and analysis tools ⓘ linear-scaling DFT methods ⓘ
isOpenSource	true ⓘ
programmingLanguage	Fortran NERFINISHED ⓘ
softwareLicense	GNU General Public License NERFINISHED ⓘ
supportsHardware	high-performance computing clusters ⓘ supercomputers ⓘ
supportsMethod	Born–Oppenheimer molecular dynamics NERFINISHED ⓘ Car–Parrinello molecular dynamics NERFINISHED ⓘ Hartree–Fock NERFINISHED ⓘ Monte Carlo simulations ⓘ QM/MM simulations ⓘ classical molecular dynamics ⓘ density functional theory ⓘ hybrid DFT ⓘ metadynamics ⓘ semi-empirical quantum chemistry methods ⓘ time-dependent DFT (limited) ⓘ vibrational analysis ⓘ
supportsOperatingSystem	Linux ⓘ Unix-like systems ⓘ macOS NERFINISHED ⓘ
supportsParallelization	MPI NERFINISHED ⓘ OpenMP NERFINISHED ⓘ hybrid MPI/OpenMP ⓘ
supportsPropertyCalculation	band structure (via interfaces and post-processing) ⓘ density of states ⓘ forces ⓘ free energies ⓘ reaction pathways ⓘ stress tensor ⓘ total energy ⓘ vibrational frequencies ⓘ
supportsSystemType	biomolecular systems ⓘ liquids ⓘ materials under periodic boundary conditions ⓘ molecules ⓘ periodic solids ⓘ surfaces ⓘ
usesBasisSetType	Gaussian basis sets ⓘ plane waves (via mixed Gaussian and plane-wave scheme) ⓘ
usesRepresentation	Gaussian and augmented plane waves (GAPW) ⓘ Gaussian and plane waves (GPW) ⓘ

Referenced by (1)

Full triples — surface form annotated when it differs from this entity's canonical label.

density functional theory → implementedIn → CP2K ⓘ