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Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials

Kaplan, F. ; Weigend, F. ; Evers, Ferdinand ; van Setten, M. J.



Abstract

The GW method in its most widespread variant takes, as an input, Kohn–Sham (KS) single particle energies and single particle states and yields results for the single-particle excitation energies that are significantly improved over the bare KS estimates. Fundamental shortcomings of density functional theory (DFT) when applied to excitation energies as well as artifacts introduced by approximate ...

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