Kavli Affiliate: Birgitta Whaley
| First 5 Authors: Ming Wen, Vibin Abraham, Gaurav Harsha, Avijit Shee, K. Birgitta Whaley
| Summary:
We test the performance of self-consistent GW and several representative
implementations of vertex corrected G0W0 (G0W0{Gamma}). These approaches are
tested on benchmark data sets covering full valence spectra (first ionization
potentials and some inner valence shell excitations). For small molecules, when
comparing against state of the art wave function techniques, our results show
that performing full self-consistency in the GW scheme either systematically
outperforms vertex corrected G0W0 or gives results of at least the same
quality. Moreover, the G0W0{Gamma} results in additional computational cost
when compared to G0W0 or self-consistent GW and the G0W0{Gamma} dependency on
the starting mean-filed solution is frequently larger than the magnitude of the
vertex correction. Consequently, for molecular systems self-consistent GW
performed on imaginary axis and then followed by modern analytical continuation
techniques offers a more reliable approach to make predictions of IP spectra.
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