First-principles simulation: ideas, illustrations and the CASTEP code

Journal of Physics Condensed Matter - Tập 14 Số 11 - Trang 2717-2744 - 2002
Matthew Segall1,2, Philip J. D. Lindan3,4, Matt Probert5, Chris J. Pickard2, P. J. Hasnip6, Stewart J. Clark7, M. C. Payne2
1Camitro (UK) Ltd, Cambridge, UK
2TCM, Cavendish Laboratory, University of Cambridge, UK
3Author who was invited to submit this article (the remaining authors with P J D Lindan are the group who developed the CASTEP code).
4Centre for Materials Research, University of Kent at Canterbury, Canterbury CT2 7NR, UK
5Physics Department, University of York, UK
6Department of Materials, University of Cambridge, UK
7Department of Physics, University of Durham, UK

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