First principles methods using CASTEP

Clark, Stewart J.; Segall, Matthew; Pickard, Chris J.; Hasnip, P. J.; Probert, Matt; Refson, Keith; Payne, M. C.

doi:10.1524/zkri.220.5.567.65075

articleZeitschrift für Kristallographie - Crystalline MaterialsMay 1, 2005BRONZE OA

First principles methods using CASTEP

SJStewart J. Clark MSMatthew Segall CJChris J. Pickard PJP. J. Hasnip MPMatt Probert

Durham University · University of Cambridge · +2 more institutions

Indexed incrossref

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.

Citation impact

14,274

total citations

FWCI: 30.92
Percentile: 100%
References: 30

Citations per year

Authors

SJ
Stewart J. ClarkCorresponding
Durham University, University of Cambridge, University of York
MS
Matthew Segall
Durham University, University of Cambridge, University of York
CJ
Chris J. Pickard
Durham University, University of Cambridge, University of York
PJ
P. J. Hasnip
Durham University, University of Cambridge, University of York
MP
Matt Probert
Durham University, University of Cambridge, University of York

Topics & keywords

Topics

Advanced Chemical Physics Studies100%
Advanced Physical and Chemical Molecular Interactions100%
Chemical and Physical Properties of Materials100%

Keywords

CASTEP
Code (set theory)
Computer science
Programming language
Density functional theory
Computational chemistry
Chemistry

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