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Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
The ONETEP program employs the single-particle density matrix reformulation of Kohn–Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvability comparable to those of conventional cubic-scaling plane wave approaches. The code has been developed with the aim of running efficiently on a variety of parallel architectures ranging from commodity clusters with tens of processors to large national facilities with thousands of processors. Recent and ongoing studies which we are performing with ONETEP involve problems ranging from materials to biomolecules to nanostructures.
onetep, linear-scaling density functional theory, plane waves, psinc basis set, nanostructures, proteins, silicon
0953-8984
064209-[9pp]
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Mostofi, Arash A.
bf6e47ff-2940-43db-bf38-199493bc1e61
Payne, Mike C.
abb730ea-f683-4bec-a7e0-766f0a180a05
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Mostofi, Arash A.
bf6e47ff-2940-43db-bf38-199493bc1e61
Payne, Mike C.
abb730ea-f683-4bec-a7e0-766f0a180a05

Skylaris, Chris-Kriton, Haynes, Peter D., Mostofi, Arash A. and Payne, Mike C. (2008) Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code. Journal of Physics: Condensed Matter, 20 (6), 064209-[9pp]. (doi:10.1088/0953-8984/20/6/064209).

Record type: Article

Abstract

The ONETEP program employs the single-particle density matrix reformulation of Kohn–Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvability comparable to those of conventional cubic-scaling plane wave approaches. The code has been developed with the aim of running efficiently on a variety of parallel architectures ranging from commodity clusters with tens of processors to large national facilities with thousands of processors. Recent and ongoing studies which we are performing with ONETEP involve problems ranging from materials to biomolecules to nanostructures.

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More information

Submitted date: 12 November 2007
Published date: 13 February 2008
Keywords: onetep, linear-scaling density functional theory, plane waves, psinc basis set, nanostructures, proteins, silicon

Identifiers

Local EPrints ID: 50757
URI: http://eprints.soton.ac.uk/id/eprint/50757
ISSN: 0953-8984
PURE UUID: f6a18cd6-6003-46fb-ae0d-e148f451bfc5
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 26 Mar 2008
Last modified: 26 Nov 2019 01:44

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