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

Journal Article · Thu Mar 15 00:00:00 EDT 2007 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.75.032505· OSTI ID:20982302

Nelson, W ^[1]; Bokes, P ^[2]; Rinke, Patrick ^[3]; Godby, R W ^[1]

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1. Department of Physics, University of York, Heslington, York YO10 5DD (United Kingdom)
2. Department of Physics, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology, Ilkovicova 3, 841 04 Bratislava (Slovakia)
3. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin (Germany)

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 nonzero, is small. The effect of calculating the GW self-energy from exact wave functions and eigenvalues, as distinct from those from the local-density approximation, is also illuminating.

• OSTI ID: 20982302
• Journal Information: Physical Review. A, Vol. 75, Issue 3; Other Information: DOI: 10.1103/PhysRevA.75.032505; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
BENCHMARKS
COMPUTER CALCULATIONS
CORRELATIONS
DENSITY
DENSITY FUNCTIONAL METHOD
EIGENFUNCTIONS
EIGENVALUES
ELECTRONIC STRUCTURE
ELECTRONS
EXCITATION
GREEN FUNCTION
HARTREE-FOCK METHOD
HYDROGEN
INTERACTIONS
MANY-BODY PROBLEM
PERTURBATION THEORY
SELF-ENERGY
WAVE FUNCTIONS