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.
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.
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2006
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, .
(doi:10.1088/1742-6596/26/1/034).
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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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
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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:
M.C. Payne
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