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Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP

Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines ‘linear scaling’, in that the total computational effort scales only linearly with system size, with ‘plane-wave’ accuracy, in that the convergence of the total energy is systematically improvable in the manner typical of conventional plane-wave pseudopotential methods. We present recent progress on improving the performance, and thus in effect the feasible scope and scale, of calculations with ONETEP on parallel computers comprising large clusters of commodity servers. Our recent improvements make calculations of tens of thousands of atoms feasible, even on fewer than 100 cores. Efficient scaling with number of atoms and number of cores is demonstrated up to 32,768 atoms on 64 cores.

applications of density-functional theory, methods of electronic structure calculations
0010-4655
1041-1053
Hine, N.D.M.
1277601a-d044-4b19-980b-363a2cb7c73c
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
Hine, N.D.M.
1277601a-d044-4b19-980b-363a2cb7c73c
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

Hine, N.D.M., Haynes, P.D., Mostofi, A.A., Skylaris, C-K. and Payne, M.C. (2009) Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP. Computer Physics Communications, 180 (7), 1041-1053. (doi:10.1016/j.cpc.2008.12.023).

Record type: Article

Abstract

ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines ‘linear scaling’, in that the total computational effort scales only linearly with system size, with ‘plane-wave’ accuracy, in that the convergence of the total energy is systematically improvable in the manner typical of conventional plane-wave pseudopotential methods. We present recent progress on improving the performance, and thus in effect the feasible scope and scale, of calculations with ONETEP on parallel computers comprising large clusters of commodity servers. Our recent improvements make calculations of tens of thousands of atoms feasible, even on fewer than 100 cores. Efficient scaling with number of atoms and number of cores is demonstrated up to 32,768 atoms on 64 cores.

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More information

Published date: 24 December 2009
Keywords: applications of density-functional theory, methods of electronic structure calculations

Identifiers

Local EPrints ID: 149271
URI: http://eprints.soton.ac.uk/id/eprint/149271
ISSN: 0010-4655
PURE UUID: 5b2ec453-bf05-421f-ad24-c9a6a75bccd8
ORCID for C-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 12 Jul 2010 10:59
Last modified: 03 Dec 2019 01:46

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