Statements (41)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
computational chemistry software density functional theory software |
| gptkbp:affiliation |
gptkb:Durham_University
gptkb:University_of_Cambridge gptkb:University_of_Oxford gptkb:University_of_York |
| gptkbp:application |
materials science
quantum chemistry solid-state physics |
| gptkbp:citation |
high
Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC. First principles methods using CASTEP. Z. Kristallogr. 220, 567-570 (2005). |
| gptkbp:countryOfOrigin |
gptkb:United_Kingdom
|
| gptkbp:developer |
gptkb:The_CASTEP_Developers_Group
|
| gptkbp:distributedBy |
gptkb:BIOVIA_Materials_Studio
|
| gptkbp:firstReleased |
1999
|
| gptkbp:format |
.bands
.castep .cell .param .phonon |
| https://www.w3.org/2000/01/rdf-schema#label |
CASTEP
|
| gptkbp:license |
proprietary
|
| gptkbp:method |
gptkb:density_functional_theory
plane-wave pseudopotential method |
| gptkbp:operatingSystem |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:programmingLanguage |
gptkb:Fortran
|
| gptkbp:usedFor |
molecular dynamics
electronic structure calculations band structure calculations geometry optimization phonon calculations surface calculations optical properties NMR calculations elastic properties |
| gptkbp:website |
https://www.castep.org/
|
| gptkbp:bfsParent |
gptkb:Quantum_ESPRESSO
|
| gptkbp:bfsLayer |
6
|