Statements (64)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
|
| gptkbp:category |
electronic structure software
materials simulation software quantum chemistry software |
| gptkbp:citation |
gptkb:G._Kresse_and_J._Furthmüller,_Phys._Rev._B_54,_11169_(1996)
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993) |
| gptkbp:countryOfOrigin |
gptkb:Austria
|
| gptkbp:developer |
gptkb:University_of_Vienna
gptkb:Georg_Kresse gptkb:Jürgen_Furthmüller gptkb:Jürgen_Hafner |
| gptkbp:field |
computational physics
materials science quantum chemistry |
| gptkbp:firstReleased |
1993
|
| gptkbp:format |
gptkb:CONTCAR
gptkb:INCAR gptkb:KPOINTS gptkb:OUTCAR gptkb:POSCAR gptkb:POTCAR vasprun.xml |
| gptkbp:fullName |
gptkb:Vienna_Ab_initio_Simulation_Package
|
| https://www.w3.org/2000/01/rdf-schema#label |
VASP
|
| gptkbp:license |
commercial
|
| gptkbp:method |
gptkb:Hartree-Fock
gptkb:density_functional_theory many-body perturbation theory |
| gptkbp:parallelization |
gptkb:MPI
gptkb:OpenMP |
| gptkbp:platform |
gptkb:Unix
gptkb:Linux |
| gptkbp:purpose |
atomic scale materials modeling
|
| gptkbp:requires |
license agreement
|
| gptkbp:supports |
gptkb:Born-Oppenheimer_molecular_dynamics
gptkb:DFT+U gptkb:Nudged_Elastic_Band_method gptkb:time-dependent_DFT hybrid functionals Berry phase calculations GW calculations charged systems external electric fields external magnetic fields finite temperature calculations noncollinear magnetism spin polarization transition state search van der Waals corrections |
| gptkbp:usedFor |
molecular dynamics simulations
electronic structure calculations band structure calculations defect calculations geometry optimization magnetic property calculations optical property calculations phonon calculations surface calculations |
| gptkbp:uses |
plane wave basis set
projector augmented-wave method |
| gptkbp:website |
https://www.vasp.at/
|
| gptkbp:writtenBy |
gptkb:Fortran
|
| gptkbp:bfsParent |
gptkb:density_functional_theory
|
| gptkbp:bfsLayer |
5
|