2005•Zeitschrift für Kristallographie - Crystalline MaterialsOpen access

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard, Philip J. Hasnip, Matt I. J. Probert, Keith Refson, Mike C. Payne

Abstract

Abstract The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

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Key concepts: CASTEP, Code (set theory), Computer science, Programming language, Density functional theory, Computational chemistry, Chemistry, Set (abstract data type)