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Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials

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posted on 2024-04-04, 13:47 authored by Ming Wen, Vibin Abraham, Gaurav Harsha, Avijit Shee, K. Birgitta Whaley, Dominika Zgid
We test the performance of self-consistent GW and several representative implementations of vertex-corrected G0W0 (G0W0Γ). 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 full self-consistency in the GW scheme either systematically outperforms vertex-corrected G0W0 or gives results of at least comparative quality. Moreover, G0W0Γ results in additional computational cost when compared to G0W0 or self-consistent GW. The dependency of G0W0Γ on the starting mean-field solution is frequently more dominant than the magnitude of the vertex correction itself. Consequently, for molecular systems, self-consistent GW performed on the imaginary axis (and then followed by modern analytical continuation techniques) offers a more reliable approach to make predictions of ionization potentials.

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