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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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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

Citation Information: Zeitschrift für Kristallographie. Volume 220, Issue 5/6/2005, Pages 567–570, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.220.5.567.65075, September 2009

Publication History

June 25, 2004
October 21, 2004
Published Online:


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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