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Introducing ONETEP: Linear-scaling density functional simulations on parallel computers

Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number of processors. ONETEP is based on our reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap. We summarize the theoretical developments that enable the direct optimization of strictly localized quantities expressed in terms of a delocalized plane wave basis. These same localized quantities lead us to a physical way of dividing the computational effort among many processors to allow calculations to be performed efficiently on parallel supercomputers. We show with examples that ONETEP achieves excellent speedups with increasing numbers of processors and confirm that the time taken by ONETEP as a function of increasing number of atoms for a given number of processors is indeed linear. What distinguishes our approach is that the localization is achieved in a controlled and mathematically consistent manner so that ONETEP obtains the same accuracy as conventional cubic-scaling plane wave approaches and offers fast and stable convergence. We expect that calculations with ONETEP have the potential to provide quantitative theoretical predictions for problems involving thousands of atoms such as those often encountered in nanoscience and biophysics.
density functional theory, pseudopotential methods, energy gap, atomic structure, optimisation
0021-9606
084119-[10 pages]
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

Skylaris, C.-K., Haynes, P.D., Mostofi, A.A. and Payne, M.C. (2005) Introducing ONETEP: Linear-scaling density functional simulations on parallel computers. The Journal of Chemical Physics, 122 (8), 084119-[10 pages]. (doi:10.1063/1.1839852).

Record type: Article

Abstract

We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number of processors. ONETEP is based on our reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap. We summarize the theoretical developments that enable the direct optimization of strictly localized quantities expressed in terms of a delocalized plane wave basis. These same localized quantities lead us to a physical way of dividing the computational effort among many processors to allow calculations to be performed efficiently on parallel supercomputers. We show with examples that ONETEP achieves excellent speedups with increasing numbers of processors and confirm that the time taken by ONETEP as a function of increasing number of atoms for a given number of processors is indeed linear. What distinguishes our approach is that the localization is achieved in a controlled and mathematically consistent manner so that ONETEP obtains the same accuracy as conventional cubic-scaling plane wave approaches and offers fast and stable convergence. We expect that calculations with ONETEP have the potential to provide quantitative theoretical predictions for problems involving thousands of atoms such as those often encountered in nanoscience and biophysics.

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More information

Submitted date: 29 September 2004
Published date: 23 February 2005
Keywords: density functional theory, pseudopotential methods, energy gap, atomic structure, optimisation
Organisations: Chemistry

Identifiers

Local EPrints ID: 38521
URI: http://eprints.soton.ac.uk/id/eprint/38521
ISSN: 0021-9606
PURE UUID: 624c9511-6117-4c7f-85e0-5c3682b2456f
ORCID for C.-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 13 Jun 2006
Last modified: 17 Dec 2019 01:45

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