Benchmark of <i>GW</i> Methods for Core-Level Binding Energies

Jiachen Li, Ye Jin, Patrick Rinke, Weitao Yang, Dorothea Golze

Journal of Chemical Theory and Computation · 2022 · 71 citations · 90 references

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Concepts

Abstract

calculations based on an optimized hybrid functional starting point, and a Hedin shift in the Green's function. While all methods reproduce the experimental relative binding energies well, the eigenvalue self-consistent schemes and the Hedin shift yield with mean absolute errors <0.2 eV the best results.

References

90