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)
Depositing User: Sherpa Assistant
Date Deposited: 16 Apr 2009 15:09
Last Modified: 19 Apr 2024 23:05
Published Version: https://doi.org/10.1524/zkri.220.5.567.65075
Status: Published
Refereed: Yes
Identification Number: https://doi.org/10.1524/zkri.220.5.567.65075
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