First principles methods using CASTEP

Clark, S J, Segall, M D, Pickard, C J et al. (4 more authors) (2005) First principles methods using CASTEP. Zeitschrift für Kristallographie. pp. 567-570. ISSN: 0044-2968

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Item Type: Article
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Reproduced with permission from the publisher.
Keywords: CASTEP Computer program,density functional theory,pseudopotentials,ab initio study,plane-wave method,computational crystallography,INITIO MOLECULAR-DYNAMICS,TOTAL-ENERGY CALCULATIONS,PLANE-WAVE,PSEUDOPOTENTIALS,ALGORITHM
Dates:
  • Published: 2005
Institution: The University of York
Academic Units: The University of York > Faculty of Sciences (York) > Physics (York)
Date Deposited: 16 Apr 2009 15:09
Last Modified: 01 Oct 2025 23:00
Published Version: https://doi.org/10.1524/zkri.220.5.567.65075
Status: Published
Refereed: Yes
Identification Number: 10.1524/zkri.220.5.567.65075
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