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. | |
| 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: | Divisions > Division of Natural Sciences > Physics and Astronomy |
| Depositing User: | Maggie Francis |
| Date Deposited: | 21 Oct 2008 17:23 UTC |
| Last Modified: | 16 Nov 2021 09:50 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/11365 (The current URI for this page, for reference purposes) |
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