CASTEP

URI: https://gptkb.org/entity/CASTEP

GPTKB entity

Predicate	Object
gptkbp:instanceOf	gptkb:density_functional_theory_software gptkb:computational_chemistry_software gptkb: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
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 gptkb:Quantum_Espresso gptkb:Materials_Studio
gptkbp:bfsLayer	8
https://www.w3.org/2000/01/rdf-schema#label	CASTEP