First principles methods using CASTEP

Keith Refson, Chris J Pickard, Stewart J Clark, Matthew D. Segall, Michael Payne, Phil J Hasnip, Matt Probert

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
JournalZeitschrift für Kristallographie - Crystalline Materials
Volume220
Issue number5-6
DOIs
Publication statusPublished - 25 Sep 2009

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