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

被引：0
|
作者：
Akhilesh Tanwar
Eduardo Fabiano
Paolo Emilio Trevisanutto
Letizia Chiodo
Fabio Della Sala
机构：
[1] Istituto Italiano di Tecnologia,Center for Biomolecular Nanotechnologies @UNILE
[2] Istituto Nanoscienze-CNR,National Nanotechnology Laboratory (NNL)
[3] European Theoretical Spectroscopy Facility - ETSF,undefined
来源：
The European Physical Journal B | 2013年 / 86卷
关键词：
Computational Methods;
D O I：
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学科分类号：
摘要：
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.
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