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

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.

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


Local EPrints ID: 50762
ISSN: 1742-6588
PURE UUID: 4328864a-6b7c-4e97-af55-c9970652661f

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

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

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