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Assessment of interaction-strength interpolation formulas for gold and silver clusters
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2018-04-02 , DOI: 10.1063/1.5022669
Sara Giarrusso 1 , Paola Gori-Giorgi 1 , Fabio Della Sala 2, 3 , Eduardo Fabiano 2, 3
Affiliation  

The performance of functionals based on the idea of interpolating between the weak- and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation formulas are considered and various features of this approach are analyzed. It is found that these functionals, when used as a correlation correction to Hartree-Fock, are quite robust for the description of atomization energies, while performing less well for ionization potentials. Future directions that can be envisaged from this study and a previous one on main group chemistry are discussed.

中文翻译:

金和银团簇的相互作用强度插值公式的评估

基于在弱相互作用和强相互作用之间进行插值的思想,功能函数的性能限制了整体绝热连接被积体,以应对具有挑战性的贵金属团簇情况。考虑了不同的插值公式,并分析了此方法的各种功能。发现这些功能在用作Hartree-Fock的相关校正时,对于雾化能量的描述非常健壮,而对电离电势的表现却差强人意。讨论了可以从这项研究和以前的主族化学中设想的未来方向。
更新日期:2018-04-07
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