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

W. Nelson; P. Bokes; Patrick Rinke; R. W. Godby

doi:10.1103/PhysRevA.75.032505

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

W. Nelson, P. Bokes, Patrick Rinke, R. W. Godby

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	032505
Pages (from-to)	-
Number of pages	4
Journal	Physical Review A
Volume	75
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevA.75.032505
Publication status	Published - Mar 2007

Bibliographical note

Keywords

ELECTRON-GAS
GW CALCULATIONS

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10.1103/PhysRevA.75.032505

godby2_front_page.pdf

Cite this

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