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Efficient total energy calculations from self-energy models

Sánchez-Friera, P. and Godby, R.W. (2000) Efficient total energy calculations from self-energy models. Physical Review Letters. pp. 5611-5614. ISSN 1079-7114

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We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of many-body perturbation theory by using an efficient model of the self-energy, that nevertheless retains the main features of the exact operator. The method shows promising performance when tested against quantum Monte Carlo results for the linear response of the homogeneous electron gas and structural properties of bulk silicon.

Item Type: Article
Copyright, Publisher and Additional Information: © 2000 American Physical Society. Published in Physical Review Letters and uploaded in accordance with the publisher's self archiving policy.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 23 Oct 2008 13:30
Last Modified: 19 Apr 2016 20:07
Published Version: http://dx.doi.org/10.1103/PhysRevLett.85.5611
Status: Published
Refereed: Yes
URI: http://eprints.whiterose.ac.uk/id/eprint/4011

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