First principles methods using CASTEP

Clark, S J, Segall, M D, Pickard, C J, Hasnip, P J, Probert, M J, 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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Abstract

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
Academic Units:	The University of York > Physics (York)
Depositing User:	Sherpa Assistant
Date Deposited:	16 Apr 2009 15:09
Last Modified:	19 Feb 2013 11:48
Published Version:	http://dx.doi.org/10.1524/zkri.220.5.567.65075
Status:	Published
Refereed:	Yes
Related URLs:	http://dx.doi.org/10.1524/zkri.220.5.567...
URI:	http://eprints.whiterose.ac.uk/id/eprint/8521

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