The University of Southampton
University of Southampton Institutional Repository

ONETEP: linear-scaling density-functional theory with plane-waves

Record type: Article

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principles quantum-mechanical calculations. The distinctive features of onetep are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of onetep.

Full text not available from this repository.

Citation

Haynes, P.D., Mostofi, A.A., Skylaris, C-K. and Payne, M.C. (2006) ONETEP: linear-scaling density-functional theory with plane-waves Journal of Physics: Conference Series, 26, pp. 143-148. (doi:10.1088/1742-6596/26/1/034).

More information

Published date: 2006
Additional Information: EMAG–NANO 2005: Imaging, Analysis and Fabrication on the Nanoscale, 31 August–2 September 2005, University of Leeds, UK.

Identifiers

Local EPrints ID: 50762
URI: http://eprints.soton.ac.uk/id/eprint/50762
ISSN: 1742-6588
PURE UUID: 4328864a-6b7c-4e97-af55-c9970652661f

Catalogue record

Date deposited: 26 Mar 2008
Last modified: 17 Jul 2017 14:50

Export record

Altmetrics

Contributors

Author: P.D. Haynes
Author: A.A. Mostofi
Author: C-K. Skylaris
Author: M.C. Payne

University divisions


Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×