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

Segall, M.D. and Lindan, Philip J. D. and Probert, M.J. and Pickard, C.J. and Hasnip, P.J. and Clarke, Stuart 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. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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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: 23 Jun 2014 10:27
Resource URI: https://kar.kent.ac.uk/id/eprint/11365 (The current URI for this page, for reference purposes)
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