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

Andris Gulans*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

20 Citations (Scopus)

Abstract

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. (C) 2014 AIP Publishing LLC.

Original languageEnglish
Article number164127
Number of pages7
JournalJournal of Chemical Physics
Volume141
Issue number16
DOIs
Publication statusPublished - 28 Oct 2014
MoE publication typeA1 Journal article-refereed

Keywords

  • RANDOM-PHASE-APPROXIMATION
  • TOTAL-ENERGY CALCULATIONS
  • WAVE BASIS-SET
  • BORON-NITRIDE
  • MOLECULES
  • ELECTRONS
  • SYSTEMS

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