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First principles methods using CASTEP

Clark, S J, Segall, M D, Pickard, C J, Hasnip, P J, Probert, M J (orcid.org/0000-0002-1130-9316), Refson, K and Payne, M C (2005) First principles methods using CASTEP. Zeitschrift für Kristallographie. pp. 567-570. ISSN 0044-2968

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The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical 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.

Item Type: Article
Copyright, Publisher and Additional Information: Reproduced with permission from the publisher.
Keywords: CASTEP Computer program,density functional theory,pseudopotentials,ab initio study,plane-wave method,computational crystallography,INITIO MOLECULAR-DYNAMICS,TOTAL-ENERGY CALCULATIONS,PLANE-WAVE,PSEUDOPOTENTIALS,ALGORITHM
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Sherpa Assistant
Date Deposited: 16 Apr 2009 15:09
Last Modified: 21 Aug 2016 00:04
Published Version: http://dx.doi.org/10.1524/zkri.220.5.567.65075
Status: Published
Refereed: Yes
URI: http://eprints.whiterose.ac.uk/id/eprint/8521

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