First principles methods using CASTEP
Stewart J. Clark(Durham University), Matthew Segall(Durham University), Chris J. Pickard(Durham University), P. J. Hasnip(Durham University), Matt Probert(Durham University), Keith Refson(Rutherford Appleton Laboratory), M. C. Payne(Durham University)
Cited by 14,288Open Access
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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