Properties (62)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
software
|
| gptkbp:developedBy |
gptkb:University_of_Vienna
|
| gptkbp:firstPublished |
1996
|
| gptkbp:hasFeature |
error handling capabilities
parallel computing user-friendly interface visualization tools customizable settings active user community extensive documentation molecular dynamics geometry optimization benchmarking tools machine learning integration tutorials available support for OpenMP support for large-scale simulations support for high-performance computing clusters support for various hardware architectures band structure calculations density of states calculations electronic structure calculations phonon calculations support for multi-core processors extensible through plugins GW approximation charge density calculations cluster expansion defect calculations generalized gradient approximation hybrid functionals input/output file management interface calculations job scheduling support local density approximation magnetic properties calculations molecular orbitals calculations non-local pseudopotentials optical properties calculations reaction pathway calculations self-consistent field calculations spin-polarized calculations support for hybrid parallelism surface calculations Kohn-Sham_equations support_for_GPU_acceleration BSE_calculations meta-GGA_functionals support_for_MPI time-dependent_DFT |
| gptkbp:hasRelatedPatent |
chemistry
materials science nanotechnology solid-state physics |
| https://www.w3.org/2000/01/rdf-schema#label |
VASP
|
| gptkbp:license |
commercial
|
| gptkbp:publishedIn |
gptkb:Fortran
|
| gptkbp:supports |
density functional theory
plane-wave basis sets pseudopotentials periodic boundary conditions |
| gptkbp:usedFor |
quantum_mechanical_simulations
|