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About: CASTEP     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : wikidata:Q7397, within Data Space : dbpedia.org associated with source document(s)

Type: Thingsoftwareschema:CreativeWorkworkwikidata:Q386724Software New Facet based on Instances of this Class

CASTEP (originally from CAmbridge Serial Total Energy Package) is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular dynamics with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration. Although CASTEP was originally a serial, Fortran 77-based program, it was completely redesigned and rewritten from 1999 to 2001 using Fortran 95 and MPI for use on parallel computers by researchers at the Universities of York, Durham, St. Andrews, Ca