VASP (Vienna Ab initio Simulation Package)
GPTKB entity
Statements (49)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum chemistry software
computational physics software |
| gptkbp:application |
molecular dynamics simulations
electronic structure calculations density functional theory calculations |
| gptkbp:citation |
over 50,000
Kresse, G. and Hafner, J. (1993). Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558. Kresse, G. and Furthmüller, J. (1996). Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169. |
| gptkbp:countryOfOrigin |
gptkb:Austria
|
| gptkbp:developer |
gptkb:University_of_Vienna
gptkb:Georg_Kresse gptkb:Jürgen_Furthmüller |
| gptkbp:documentation |
available online
|
| gptkbp:field |
computational chemistry
condensed matter physics materials science |
| gptkbp:firstReleased |
1993
|
| gptkbp:format |
gptkb:INCAR
gptkb:KPOINTS gptkb:OUTCAR gptkb:POSCAR gptkb:POTCAR vasprun.xml CHGCAR WAVECAR |
| gptkbp:GPUAcceleration |
supported
|
| gptkbp:hasMethod |
projector augmented-wave method
pseudopotentials plane-wave basis sets |
| https://www.w3.org/2000/01/rdf-schema#label |
VASP (Vienna Ab initio Simulation Package)
|
| gptkbp:license |
proprietary
|
| gptkbp:notableFeature |
efficient for large systems
widely used in materials modeling |
| gptkbp:operatingSystem |
gptkb:Windows
gptkb:Unix gptkb:Linux |
| gptkbp:parallelization |
gptkb:MPI
gptkb:OpenMP |
| gptkbp:programmingLanguage |
gptkb:Fortran
|
| gptkbp:software |
gptkb:WIEN2k
gptkb:ABINIT gptkb:CASTEP gptkb:Quantum_ESPRESSO |
| gptkbp:supports |
user license required
|
| gptkbp:usedBy |
academic researchers
industry researchers |
| gptkbp:website |
https://www.vasp.at/
|
| gptkbp:bfsParent |
gptkb:Georg_Kresse
|
| gptkbp:bfsLayer |
7
|