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


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
Issue number5-6
Publication statusPublished - 25 Sept 2009

Cite this