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First principles methods using CASTEP

By S J Clark, M D Segall, C J Pickard, P J Hasnip, M J Probert, K Refson and M C Payne

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

Year: 2005
DOI identifier: 10.1524/zkri.220.5.567.65075
OAI identifier: oai:eprints.whiterose.ac.uk:8521

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