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Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
We present a method for calculating the kinetic energy of localized functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is applicable to grids of any symmetry. In the limit of large systems it scales linearly with system size. Comparison with the finite difference approach shows that our method offers significant improvements in accuracy without loss of efficiency.
Density functional theory, Linear-scaling, Kinetic energy, Finite difference, FFT
0010-4655
315-322
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Pickard, C.J.
a9196882-fa47-4e35-a0c7-f54e2f58c78c
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Pickard, C.J.
a9196882-fa47-4e35-a0c7-f54e2f58c78c
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

Skylaris, C.-K., Mostofi, A.A., Haynes, P.D., Pickard, C.J. and Payne, M.C. (2001) Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids. Computer Physics Communications, 140 (3), 315-322. (doi:10.1016/S0010-4655(01)00248-X).

Record type: Article

Abstract

We present a method for calculating the kinetic energy of localized functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is applicable to grids of any symmetry. In the limit of large systems it scales linearly with system size. Comparison with the finite difference approach shows that our method offers significant improvements in accuracy without loss of efficiency.

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More information

Submitted date: 17 March 2001
Published date: 22 October 2001
Keywords: Density functional theory, Linear-scaling, Kinetic energy, Finite difference, FFT

Identifiers

Local EPrints ID: 39019
URI: http://eprints.soton.ac.uk/id/eprint/39019
ISSN: 0010-4655
PURE UUID: f55d0ff6-fb14-4ac9-8687-45bd65a6526d
ORCID for C.-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 16 Jun 2006
Last modified: 10 Dec 2019 01:43

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