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The GW space-time method for the self-energy of large systems

Rieger, M.M., Rojas, H.N., Godby, R.W., Steinbeck, L. and White, I.D. (1999) The GW space-time method for the self-energy of large systems. Computer Physics Communications. pp. 211-228. ISSN 0010-4655

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Abstract

We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a representation of the Green function G and the screened Coulomb interaction W in the real-space and imaginary-time domain, which allows a more efficient computation of the self-energy approximation Sigma = iGW. For intermediate steps we freely change between representations in real and reciprocal space on the one hand, and imaginary time and imaginary energy on the other, using fast Fourier transforms. The power of the method is demonstrated using the example of Si with artificially increased unit cell sizes. (C) 1999 Elsevier Science B.V.

Item Type: Article
Copyright, Publisher and Additional Information: © 1999 Elsevier. Published in Computer Physics Communications and uploaded in accordance with the publisher's self archiving policy.
Keywords: electronic structure, quasiparticle energies, self-energy calculations, GW approximation, PARTICLE BAND-STRUCTURE, AB-INITIO CALCULATIONS, QUASI-PARTICLE, SURFACE-STATES, INVERSE-PHOTOEMISSION, ELECTRON, SEMICONDUCTORS, INSULATORS, SILICON, APPROXIMATION
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 29 Sep 2008 09:53
Last Modified: 17 Oct 2013 14:40
Published Version: http://dx.doi.org/10.1016/S0010-4655(98)00174-X
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/4007

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