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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Authors/Creators:
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: 25 Sep 2016 00:03
Published Version: http://dx.doi.org/10.1524/zkri.220.5.567.65075
Status: Published
Refereed: Yes

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