First principles methods using CASTEP

200514,020 citationsJournal Articlebronze Open Access

Authors

Stewart J. Clark · University of Cambridge

Matthew Segall · University of Cambridge

Chris J. Pickard · Durham University

P. J. Hasnip · Durham University

Matt Probert · University of Cambridge

Keith Refson · Rutherford Appleton Laboratory

M. 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.

Topics & Keywords

Advanced Chemical Physics Studies Advanced Physical and Chemical Molecular Interactions Chemical and Physical Properties of Materials

Publication Details

Published in: Zeitschrift für Kristallographie - Crystalline Materials

Volume 220, Issue 5-6, pp. 567-570

DOI: 10.1524/zkri.220.5.567.65075

Field-Weighted Citation Impact: 31.23

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First principles methods using CASTEP

Authors

Abstract

Topics & Keywords

Publication Details