International Journal Open Access

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

Matthew Segall, Philip J. D. Lindan, Matt I. J. Probert, Chris J. Pickard, Philip J. Hasnip, Stewart J. Clark, Mike C. Payne

Journal of Physics Condensed Matter

2002

IOP Publishing

11850 citations

Article

CASTEP (0.99) Modular design (0.64) Code (set theory) (0.64) Computer science (0.61) Meaning (existential) (0.51)

First-principles simulation: ideas, illustrations and the CASTEP code - Full text available via OpenAlex

Matthew Segall

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Philip J. D. Lindan

Matt I. J. Probert

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Chris J. Pickard

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Philip J. Hasnip

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Stewart J. Clark

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Mike C. Payne

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