M D Segall et al 2002 J. Phys.: Condens. Matter 14 2717 doi:10.1088/0953-8984/14/11/301
First-principles simulation: ideas, illustrations and the CASTEP code
M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1
Show affiliationsFirst-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 11 (25 March 2002)
Received 17 January 2002
Published 8 March 2002
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First-principles simulation: ideas, illustrations and the CASTEP code
M D Segall et al 2002 J. Phys.: Condens. Matter 14 2717
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