Beyond the GW approximation: A second-order screened exchange correction

X. Ren, N. Marom, F. Caruso, M. Scheffler, Patrick Rinke

Research output: Contribution to journalArticleScientificpeer-review

25 Citations (Scopus)
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Abstract

Motivated by the recently developed renormalized second-order perturbation theory for ground-state energy calculations, we propose a second-order screened exchange correction (SOSEX) to the GW self-energy. This correction follows the spirit of the SOSEX correction to the random-phase approximation for the electron correlation energy and can be clearly represented in terms of Feynman diagrams. We benchmark the performance of the perturbative G0W0+SOSEX scheme for a set of molecular systems, including the G2 test set from quantum chemistry as well as benzene and tetracyanoethylene. We find that G0W0+SOSEX improves over G0W0 for the energy levels of the highest occupied and lowest unoccupied molecular orbitals. In addition, it can resolve some of the difficulties encountered by the GW method for relative energy positions as exemplified by benzene where the energy spacing between certain valence orbitals is severely underestimated.
Original languageEnglish
Article number081104
Pages (from-to)1-6
JournalPhysical Review B
Volume92
DOIs
Publication statusPublished - 2015
MoE publication typeA1 Journal article-refereed

Keywords

  • GW
  • molecules
  • quasiparticle energies
  • vertex corrections

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