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 |
| Item ID: | 50762 |
| Date Deposited: | 26 Mar 2008 |
| Last Modified: | 02 Mar 2012 12:50 |
| Contributors: | Haynes, P.D. (Author) Mostofi, A.A. (Author) Skylaris, C-K. (Author) Payne, M.C. (Author) |
| Date: | 2006 |
| Additional Information: | EMAG–NANO 2005: Imaging, Analysis and Fabrication on the Nanoscale, 31 August–2 September 2005, University of Leeds, UK. |
| Status: | Published |
| Contact Email Address: | cks@soton.ac.uk |
| URI: | http://eprints.soton.ac.uk/id/eprint/50762 |
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