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$GW$ vertex corrected calculations for molecular systems (1706.01815v2)
Published 6 Jun 2017 in cond-mat.mtrl-sci
Abstract: Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) 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 $GW{\rm{tc-tc}}$. Very good agreement with expensive wavefunction-based methods is obtained for both approximations.