GW Vertex Corrected Calculations for Molecular Systems
- Author(s)
- Emanuele Maggio, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Journal of Chemical Theory and Computation
- Volume
- 13
- Pages
- 4765-4778
- No. of pages
- 14
- ISSN
- 1549-9618
- DOI
- https://doi.org/10.1021/acs.jctc.7b00586
- Publication date
- 10-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Keywords
- ASJC Scopus subject areas
- Computer Science Applications, Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/gw-vertex-corrected-calculations-for-molecular-systems(44efebf2-7bd0-48f3-97b2-7a758b60680a).html