First principles methods using CASTEP

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

2005Published

12.5KCitations

0References

journal articleType

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.

Journal: Zeitschrift für Kristallographie - Crystalline Materials

Publisher: Walter de Gruyter GmbH

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