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Self-interaction in Green's-function theory of the hydrogen atom

Nelson, W., Bokes, P., Rinke, Patrick and Godby, R. W. (2007) Self-interaction in Green's-function theory of the hydrogen atom. Physical Review A. 032505. -. ISSN 1094-1622

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Atomic hydrogen provides a unique test case for computational electronic structure methods, since its electronic excitation energies are known analytically. With only one electron, hydrogen contains no electronic correlation and is therefore particularly susceptible to spurious self-interaction errors introduced by certain computational methods. In this paper we focus on many-body perturbation-theory (MBPT) in Hedin's GW approximation. While the Hartree-Fock and the exact MBPT self-energy are free of self-interaction, the correlation part of the GW self-energy does not have this property. Here we use atomic hydrogen as a benchmark system for GW and show that the self-interaction part of the GW self-energy, while non-zero, is small. The effect of calculating the GW self-energy from exact wavefunctions and eigenvalues, as distinct from those from the local-density approximation, is also illuminating.

Item Type: Article
Copyright, Publisher and Additional Information: © 2007 American Physical Society. This is an author produced version of a paper published in Physical Review A. 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: 19 Aug 2008 09:05
Last Modified: 03 Apr 2016 22:31
Published Version: http://dx.doi.org/10.1103/PhysRevA.75.032505
Status: Published
Refereed: Yes
URI: http://eprints.whiterose.ac.uk/id/eprint/4030

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