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出典:『Wikipedia』 (2011/03/13 22:06 UTC 版)

英語による解説

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CASTEP is a commercial (and academic) 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. CASTEP has been completely written for use on parallel computers by researchers at the Universities of York, Durham, St. Andrews, Cambridge and Rutherford Labs.