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

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

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

31 Sitaatiot (Scopus)
308 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Artikkeli081104
Sivut1-6
JulkaisuPhysical Review B
Vuosikerta92
DOI - pysyväislinkit
TilaJulkaistu - 2015
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Tutkimusalat

  • GW
  • molecules
  • quasiparticle energies
  • vertex corrections

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