English

$GW$ vertex corrected calculations for molecular systems

Materials Science 2017-08-17 v2

Abstract

Hedin's scheme is solved with the inclusion of the vertex function (GWΓGW\Gamma) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the self-energy. A diagrammatic analysis shows that the self-energy formed with this four-point vertex does not lead to double counting of diagrams, that can be classified as direct "bubbles" and exchange diagrams. By removing the exchange diagrams from the self-energy, a simpler approximation is obtained, called GWtctcGW^{\rm{tc-tc}}. Very good agreement with expensive wavefunction-based methods is obtained for both approximations.

Keywords

Cite

@article{arxiv.1706.01815,
  title  = {$GW$ vertex corrected calculations for molecular systems},
  author = {Emanuele Maggio and Georg Kresse},
  journal= {arXiv preprint arXiv:1706.01815},
  year   = {2017}
}

Comments

27 pages, 8 figures

R2 v1 2026-06-22T20:10:41.420Z