Beyond the GW approximation: A second-order screened exchange correction
Loading...
Access rights
openAccess
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Date
2015
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
1-6
Series
PHYSICAL REVIEW B, Volume 92
Abstract
Motivated by the recently developed renormalized second-order perturbation theory for ground-state energy calculations, we propose a second-order screened exchange correction (SOSEX) to the GW self-energy. This correction follows the spirit of the SOSEX correction to the random-phase approximation for the electron correlation energy and can be clearly represented in terms of Feynman diagrams. We benchmark the performance of the perturbative G0W0+SOSEX scheme for a set of molecular systems, including the G2 test set from quantum chemistry as well as benzene and tetracyanoethylene. We find that G0W0+SOSEX improves over G0W0 for the energy levels of the highest occupied and lowest unoccupied molecular orbitals. In addition, it can resolve some of the difficulties encountered by the GW method for relative energy positions as exemplified by benzene where the energy spacing between certain valence orbitals is severely underestimated.Description
Keywords
GW, molecules, quasiparticle energies, vertex corrections
Other note
Citation
Ren, X, Marom, N, Caruso, F, Scheffler, M & Rinke, P 2015, ' Beyond the GW approximation: A second-order screened exchange correction ', Physical Review B, vol. 92, 081104, pp. 1-6 . https://doi.org/10.1103/PhysRevB.92.081104