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SCHOLARLY PUBLICATION ✓ Open Access

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard, Philip J. Hasnip, Matt I. J. Probert, Keith Refson, Mike C. Payne

📄 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.

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