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

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 no...

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Veröffentlicht in:Physical review letters 2007-12, Vol.99 (24), p.246403-246403, Article 246403
Hauptverfasser: Shishkin, M, Marsman, M, Kresse, G
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.99.246403