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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., Clarke, Stuart J., 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. (doi:10.1088/0953-8984/14/11/301) (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) (KAR id:11365)

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. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1088/0953-8984/14/11/301

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
DOI/Identification number: 10.1088/0953-8984/14/11/301
Uncontrolled keywords: total-energy calculations; molecular dynamics; oxide sufraces; water-adsorption; earths core; abinitio; T102(110); pseudopotentials; solids; T102
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Maggie Francis
Date Deposited: 21 Oct 2008 17:23 UTC
Last Modified: 26 Jun 2019 08:55 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/11365 (The current URI for this page, for reference purposes)
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