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).


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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
Digital Object Identifier (DOI): doi:10.1088/1742-6596/26/1/034
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)

ePrint ID: 50762
Date :
Date Event
Date Deposited: 26 Mar 2008
Last Modified: 16 Apr 2017 18:08
Further Information:Google Scholar

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