Eur. Phys. J. B (2013) 86: 161
https://doi.org/10.1140/epjb/e2013-40016-5

Regular Article

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

¹ Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010 Arnesano (LE), Italy
² National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100 Lecce, Italy
³ European Theoretical Spectroscopy Facility - ETSF  

^a e-mail: eduardo.fabiano@nano.cnr.it

Received: 9 January 2013
Received in final form: 8 February 2013
Published online: 15 April 2013

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.