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gptkbp:instanceOf
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gptkb:software
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gptkbp:category
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gptkb:quantum_chemistry_software
electronic structure software
materials simulation software
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gptkbp:citation
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gptkb:G._Kresse_and_J._Furthmüller,_Phys._Rev._B_54,_11169_(1996)
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)
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gptkbp:countryOfOrigin
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gptkb:Austria
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gptkbp:developer
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gptkb:University_of_Vienna
gptkb:Georg_Kresse
gptkb:Jürgen_Furthmüller
gptkb:Jürgen_Hafner
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gptkbp:field
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computational physics
materials science
quantum chemistry
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gptkbp:firstReleased
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1993
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gptkbp:format
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gptkb:CONTCAR
gptkb:INCAR
gptkb:KPOINTS
gptkb:OUTCAR
gptkb:POSCAR
gptkb:POTCAR
vasprun.xml
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gptkbp:fullName
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gptkb:Vienna_Ab_initio_Simulation_Package
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gptkbp:license
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commercial
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gptkbp:method
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gptkb:Hartree-Fock
gptkb:density_functional_theory
many-body perturbation theory
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gptkbp:parallelization
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gptkb:MPI
gptkb:OpenMP
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gptkbp:platform
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gptkb:Unix
gptkb:Linux
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gptkbp:purpose
|
atomic scale materials modeling
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gptkbp:requires
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gptkb:license_agreement
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gptkbp:supports
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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
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gptkbp:usedFor
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molecular dynamics simulations
electronic structure calculations
band structure calculations
defect calculations
geometry optimization
magnetic property calculations
optical property calculations
phonon calculations
surface calculations
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gptkbp:uses
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plane wave basis set
projector augmented-wave method
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gptkbp:website
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https://www.vasp.at/
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gptkbp:writtenBy
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gptkb:Fortran
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gptkbp:bfsParent
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gptkb:Vickers_Viscount
gptkb:Douglas_DC-6
gptkb:McDonnell_Douglas_MD-11
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gptkbp:bfsLayer
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6
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https://www.w3.org/2000/01/rdf-schema#label
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VASP
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