First principles methods using CASTEP

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

doi:10.1524/zkri.220.5.567.65075

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.

Keywords

CASTEPCode (set theory)Computer scienceProgramming languageDensity functional theoryComputational chemistryChemistry

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Publication Info

Year: 2005
Type: article
Volume: 220
Issue: 5-6
Pages: 567-570
Citations: 13547
Access: Closed

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APA Style

                            
                                
                                    Stewart J. Clark, 
                                
                                    Matthew Segall, 
                                
                                    Chris J. Pickard
                                
                                et al.
                            
                            (2005). 
                            First principles methods using CASTEP. 
                            Zeitschrift für Kristallographie - Crystalline Materials
                            , 220
                            (5-6)
                            , 567-570.
                            https://doi.org/10.1524/zkri.220.5.567.65075
                        

Identifiers

DOI: 10.1524/zkri.220.5.567.65075