Segall, M.D. and Lindan, P.J.D. and Probert, M.J. and Pickard, C.J. and Hasnip, P.J. and Clark, S.J. and Payne, M.C. (2002) First-principles simulation: ideas, illustrations and the CASTEP code. Journal of Physics: Condensed Matter, 14 (11). pp. 2717-2744. ISSN 0953-8984.
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled keywords: | TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; OXIDE SURFACES; WATER-ADSORPTION; EARTHS CORE; ABINITIO; TIO2(110); PSEUDOPOTENTIALS; SOLIDS; TIO2 |
| Subjects: | Q Science |
| Divisions: | Faculties > Science Technology and Medical Studies > School of Physical Sciences |
| Depositing User: | Maggie Francis |
| Date Deposited: | 21 Oct 2008 17:23 |
| Last Modified: | 14 Jan 2010 14:44 |
| Resource URI: | http://kar.kent.ac.uk/id/eprint/11365 (The current URI for this page, for reference purposes) |
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