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Total-energy calculations on a real space grid with localized functions and a plane-wave basis

Total-energy calculations on a real space grid with localized functions and a plane-wave basis
Total-energy calculations on a real space grid with localized functions and a plane-wave basis
We present a novel real space formalism for ab initio electronic structure calculations. We use localized non-orthogonal functions that are expressed in terms of a basis set that is equivalent to a plane-wave basis. As a result, advantages of the plane-wave approach also apply to our method: its applicability to any lattice symmetry, and systematic basis set improvement via the kinetic energy cut-off parameter. The localization of our functions enables the use of fast Fourier transforms over small regions of the simulation cell to calculate the total energy with efficiency and accuracy. With just one further variational approximation, namely the truncation of the density matrix, the calculation may be performed with a cost that scales linearly with system size for insulating systems.
linear-scaling, pseudopotentials, molecular-dynamics, electronic-structure calculations, electronic structure, nonorthogonal basis, fft, density-matrix, model, systematic basis set, density functional theory, gradients
0010-4655
788-802
Mostofi, Arash A.
bf6e47ff-2940-43db-bf38-199493bc1e61
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Payne, Mike C.
abb730ea-f683-4bec-a7e0-766f0a180a05
Mostofi, Arash A.
bf6e47ff-2940-43db-bf38-199493bc1e61
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Payne, Mike C.
abb730ea-f683-4bec-a7e0-766f0a180a05

Mostofi, Arash A., Skylaris, Chris-Kriton, Haynes, Peter D. and Payne, Mike C. (2002) Total-energy calculations on a real space grid with localized functions and a plane-wave basis. Computer Physics Communications, 147 (3), 788-802. (doi:10.1016/S0010-4655(02)00461-7).

Record type: Article

Abstract

We present a novel real space formalism for ab initio electronic structure calculations. We use localized non-orthogonal functions that are expressed in terms of a basis set that is equivalent to a plane-wave basis. As a result, advantages of the plane-wave approach also apply to our method: its applicability to any lattice symmetry, and systematic basis set improvement via the kinetic energy cut-off parameter. The localization of our functions enables the use of fast Fourier transforms over small regions of the simulation cell to calculate the total energy with efficiency and accuracy. With just one further variational approximation, namely the truncation of the density matrix, the calculation may be performed with a cost that scales linearly with system size for insulating systems.

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More information

Published date: September 2002
Keywords: linear-scaling, pseudopotentials, molecular-dynamics, electronic-structure calculations, electronic structure, nonorthogonal basis, fft, density-matrix, model, systematic basis set, density functional theory, gradients

Identifiers

Local EPrints ID: 54159
URI: http://eprints.soton.ac.uk/id/eprint/54159
ISSN: 0010-4655
PURE UUID: a315de7e-174b-4c2b-922f-8fbed32707bb
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 29 Jul 2008
Last modified: 09 Jan 2022 03:22

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Contributors

Author: Arash A. Mostofi
Author: Peter D. Haynes
Author: Mike C. Payne

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