An alternative methodology to assess the quality of empirical potentials for small gold clusters

作者：Mancera Luis A^*; Benoit David M

来源：Computational and Theoretical Chemistry, 2015, 1067: 24-32.

DOI：10.1016/j.comptc.2015.05.026

• Empirical potentials
• Gold clusters
• Potential energy surfaces

We present a methodology based on local comparisons of potential energy surfaces (PES) in order to assess the quality of empirical potentials. We compare five typical empirical potentials using a criterion that shows which of these potentials resembles better a PES obtained with a high-level electronic structure method. The methodology relies on a many-body expansion in terms of normal coordinates of both the empirical and high-level theory PES. Then we investigate in a systematical way, how the features of the reference high-level theory PES are reproduced by each empirical potential in the vicinity of a given minimum energy structure. We use plane-wave density functional theory (DFT) as a reference, in particular the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional and an ultrasoft Vanderbilt pseudo potential. This study is carried out on neutral gold clusters with up to five atoms.

• 出版日期2015-9-1