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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