Accurate Quasiparticle Spectra From Self-Consistent GW Calculations With Vertex Corrections

2007

M Shishkin, Martijn Marsman, Georg Kresse

Physical Review Letters 99, 246403 (2007)

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.