Die u:cris Detailansicht:
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