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ONETEP: linear-scaling density-functional theory with local orbitals and plane waves

ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including a description of the density-matrix formulation of density-functional theory, and the optimisation procedures for both the density-kernel and the local orbitals or non-orthogonal generalised Wannier functions. Results of applying the method to a variety of systems are presented to demonstrate the accomplishment of the original aims.
iterative minimization, molecular-dynamics simulations, accurate, solids, tight-binding, electronic-structure calculations, momentum-space, matrix method, insulators, total-energy calculations
0370-1972
2489-2499
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

Haynes, P.D., Skylaris, C.K., Mostofi, A.A. and Payne, M.C. (2006) ONETEP: linear-scaling density-functional theory with local orbitals and plane waves. Physica Status Solidi (b), 243 (11), 2489-2499. (doi:10.1002/pssb.200541457).

Record type: Article

Abstract

An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including a description of the density-matrix formulation of density-functional theory, and the optimisation procedures for both the density-kernel and the local orbitals or non-orthogonal generalised Wannier functions. Results of applying the method to a variety of systems are presented to demonstrate the accomplishment of the original aims.

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More information

Submitted date: 2 December 2005
Published date: 2006
Additional Information: Special issue: Towards atomistic materials design
Keywords: iterative minimization, molecular-dynamics simulations, accurate, solids, tight-binding, electronic-structure calculations, momentum-space, matrix method, insulators, total-energy calculations

Identifiers

Local EPrints ID: 54210
URI: http://eprints.soton.ac.uk/id/eprint/54210
ISSN: 0370-1972
PURE UUID: 23a68ffc-602a-4531-a2bd-673fd8d5de1f
ORCID for C.K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 30 Jul 2008
Last modified: 17 Dec 2019 01:45

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Contributors

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

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