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Title: Towards numerically accurate many-body perturbation theory: Short-range correlation effects

The example of the uniform electron gas is used for showing that the short-range electron correlation is difficult to handle numerically, while it noticeably contributes to the self-energy. Nonetheless, in condensed-matter applications studied with advanced methods, such as the GW and random-phase approximations, it is common to neglect contributions due to high-momentum (large q) transfers. Then, the short-range correlation is poorly described, which leads to inaccurate correlation energies and quasiparticle spectra. To circumvent this problem, an accurate extrapolation scheme is proposed. It is based on an analytical derivation for the uniform electron gas presented in this paper, and it provides an explanation why accurate GW quasiparticle spectra are easy to obtain for some compounds and very difficult for others.
Authors:
 [1]
  1. COMP/Applied Physics, Aalto University, P.O. Box 11100, FI-00076 AALTO, Finland and Institute of Physics, Humboldt-Universität zu Berlin, IRIS, Zum Großen Windkanal 6, 12489 Berlin (Germany)
Publication Date:
OSTI Identifier:
22310742
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; ELECTRON CORRELATION; ELECTRON GAS; EXTRAPOLATION; MANY-BODY PROBLEM; PERTURBATION THEORY; RANDOM PHASE APPROXIMATION; SELF-ENERGY; SPECTRA