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

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Description/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.

Item Type: Article
Additional Information:
ISSNs: 0010-4655 (print)
Related URLs:
Keywords: linear-scaling, pseudopotentials, molecular-dynamics, electronic-structure calculations, electronic structure, nonorthogonal basis, fft, density-matrix, model, systematic basis set, density functional theory, gradients
Subjects: Q Science
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 54159
Date Deposited: 29 Jul 2008
Last Modified: 27 Mar 2014 18:37
URI: http://eprints.soton.ac.uk/id/eprint/54159

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