Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections

Autor(en)

M Shishkin, Martijn Marsman, Georg Kresse

Abstrakt

Self-consistent GW calculations, maintaining only the quasiparticle part of the Green's function G, are reported for a wide class of materials, including small gap semiconductors and large gap insulators. We show that the inclusion of the attractive electron-hole interaction via an effective nonlocal exchange correlation kernel is required to obtain accurate band gaps in the framework of self-consistent GW calculations. If these are accounted for via vertex corrections in W, the band gaps are found to be within a few percent of the experimental values. © 2007 The American Physical Society.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Universität Wien, Technische Universität Wien

Journal

Physical Review Letters

Band

99

Anzahl der Seiten

4

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.99.246403

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/0f6a554b-6a45-4837-aa4e-046169f7e8de