GW Vertex Corrected Calculations for Molecular Systems

Autor(en)

Emanuele Maggio, Georg Kresse

Abstrakt

Hedin's scheme is solved with the inclusion of the vertex function (GWÎ") 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

^tc-tc. Very good agreement with expensive wave function-based methods is obtained for both approximations.

Organisation(en)

Computergestützte Materialphysik

Journal

Journal of Chemical Theory and Computation

Band

13

Seiten

4765-4778

Anzahl der Seiten

14

ISSN

1549-9618

DOI

https://doi.org/10.1021/acs.jctc.7b00586

Publikationsdatum

10-2017

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Schlagwörter

ASJC Scopus Sachgebiete

Computer Science Applications, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/44efebf2-7bd0-48f3-97b2-7a758b60680a