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

ONETEP: linear-scaling density-functional theory with plane-waves
ONETEP: linear-scaling density-functional theory with plane-waves
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 large scale 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.
1742-6588
143-148
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Skylaris, C-K.
8f593d13-3ace-4558-ba08-04e48211af61
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Skylaris, C-K.
8f593d13-3ace-4558-ba08-04e48211af61
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

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).

Record type: Article

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 large scale 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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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
ORCID for C-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 26 Mar 2008
Last modified: 16 Mar 2024 03:51

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Contributors

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

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