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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

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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
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.220.5.567.65075

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.

About the article

Received: June 25, 2004

Accepted: October 21, 2004

Published Online: 2009-09-25

Published in Print: 2005-05-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 220, Issue 5/6, Pages 567–570, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.220.5.567.65075.

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Geochimica et Cosmochimica Acta, 2014, Volume 134, Page 16
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