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

Segall, M D; Lindan, Philip J D; Probert, M J; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, Susan M. C.

doi:10.1088/0953-8984/14/11/301

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

Author(s): M D Segall , Philip J D Lindan , M J Probert , C J Pickard , P J Hasnip , S J Clark , M C Payne

Publication date Created: March 25 2002

Publication date (Print): March 25 2002

Journal: Journal of Physics: Condensed Matter

Publisher: IOP Publishing

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Title: Journal of Physics: Condensed Matter

Abbreviated Title: J. Phys.: Condens. Matter

Publisher: IOP Publishing

ISSN (Print): 0953-8984

ISSN (Electronic): 1361-648X

Publication date Created: March 25 2002

Publication date (Print): March 25 2002

Volume: 14

Issue: 11

Pages: 2717-2744

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DOI: 10.1088/0953-8984/14/11/301

SO-VID: 2cd1f205-2b04-4a85-afad-595e48abeb0b

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

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