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


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, 143-148. (doi:10.1088/1742-6596/26/1/034).

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Description/Abstract

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.

Item Type: Article
Additional Information: EMAG–NANO 2005: Imaging, Analysis and Fabrication on the Nanoscale, 31 August–2 September 2005, University of Leeds, UK.
ISSNs: 1742-6588 (print)
Related URLs:
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Q Science > QA Mathematics > QA76 Computer software
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 50762
Date Deposited: 26 Mar 2008
Last Modified: 27 Mar 2014 18:34
Contact Email Address: cks@soton.ac.uk
URI: http://eprints.soton.ac.uk/id/eprint/50762

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