First principles methods using CASTEP. / Refson, Keith; Pickard, Chris J; Clark, Stewart J; Segall, Matthew D.; Payne, Michael; Hasnip, Phil J; Probert, Matt.

In: Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, No. 5-6, 25.09.2009.

Research output: Contribution to journalArticlepeer-review

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

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
This open access research output is licenced under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License.

ID: 40183908