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 · 11,940 citationsOpen access
Abstract
First-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.
Cite this paper
Segall, M., Lindan, P. J. D., Probert, M. I. J., Pickard, C. J., Hasnip, P. J., Clark, S. J., & Payne, M. C. (2002). First-principles simulation: ideas, illustrations and the CASTEP code. Journal of Physics Condensed Matter, 14(11), 2717–2744. https://doi.org/10.1088/0953-8984/14/11/301
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