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 G 0W0 approach. We find that G0W0 is the best approach and correctly describes the first ionization potential with an accuracy of about 0.1 eV. © 2013 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.
Accurate ionization potential of gold anionic clusters from density functional theory and many-body perturbation theory
Trevisanutto P. E.;Chiodo L.;
2013-01-01
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 G 0W0 approach. We find that G0W0 is the best approach and correctly describes the first ionization potential with an accuracy of about 0.1 eV. © 2013 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.File in questo prodotto:
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