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
Abstract
The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical 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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | 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: |
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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: | 13 Mar 2024 00:08 |
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 |
Related URLs: |