Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory

TL;DR

This paper compares density functional theory and many-body perturbation theory to accurately predict the ionization potential of small gold anionic clusters, finding G0W0 to be the most precise method.

Contribution

It demonstrates that the G0W0 approach provides highly accurate ionization potentials for gold clusters, outperforming other computational methods.

Findings

G0W0 achieves about 0.1 eV accuracy in ionization potential predictions.

DFT with and without exact exchange is less accurate than G0W0.

The study advances computational methods for gold cluster electronic properties.

Abstract

We present a theoretical study of the ionization potential in small anionic gold clusters, using density functional theory, with and without exact-exchange, and many body perturbation theory, namely the G0W0 approach. We find that G0W0 is the best approach and correctly describes the first ionization potential with an accuracy of about 0.1 eV.