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Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex Corrections

Maxim Shishkin, Martijn Marsman, Georg Kresse

📄 Abstract

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.

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