The University of Southampton
University of Southampton Institutional Repository

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

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), pp. 788-802. (doi:10.1016/S0010-4655(02)00461-7).

Record type: Article


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.

Full text not available from this repository.

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


Local EPrints ID: 54159
ISSN: 0010-4655
PURE UUID: a315de7e-174b-4c2b-922f-8fbed32707bb

Catalogue record

Date deposited: 29 Jul 2008
Last modified: 17 Jul 2017 14:36

Export record



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

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton:

ePrints Soton supports OAI 2.0 with a base URL of

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.