Benchmark of GW methods for azabenzenes

Noa Marom*, Fabio Caruso, Xinguo Ren, Oliver T. Hofmann, Thomas Körzdörfer, James R. Chelikowsky, Angel Rubio, Matthias Scheffler, Patrick Rinke

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G 0W0, through partial self-consistency in the eigenvalues and in the Green's function (scGW0), to fully self-consistent GW (scGW). Here, we assess the performance of these methods for benzene, pyridine, and the diazines. The quasiparticle spectra are compared to photoemission spectroscopy (PES) experiments with respect to all measured particle removal energies and the ordering of the frontier orbitals. We find that the accuracy of the calculated spectra does not match the expectations based on their level of self-consistency. In particular, for certain starting points G0W 0 and scGW0 provide spectra in better agreement with the PES than scGW.

Original languageEnglish
Article number245127
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume86
Issue number24
DOIs
Publication statusPublished - 26 Dec 2012
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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