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First principles methods using CASTEP

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 hi…

Stewart J. Clark, Matthew Segall, Chris J. Pickard, P. J. Hasnip, Matt Probert, Keith Refson, M. C. Payne
https://resea.org/10.1524/zkri.220.5.567.65075
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Abstract

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.