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

Mancera, Luis A.; Benoit, David M.

Abstract

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.

Citation

Mancera, L. A., & Benoit, D. M. (2015). An alternative methodology to assess the quality of empirical potentials for small gold clusters. Computational and Theoretical Chemistry, 1067(September), 24-32. https://doi.org/10.1016/j.comptc.2015.05.026

• Acceptance Date: May 25, 2015
• Online Publication Date: Jun 4, 2015
• Publication Date: Sep 1, 2015
• Deposit Date: Jun 17, 2015
• Publicly Available Date: Jun 17, 2015
• Journal: Computational and theoretical chemistry
• Print ISSN: 2210-271X
• Electronic ISSN: 2210-271X
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 1067
• Issue: September
• Pages: 24-32
• DOI: https://doi.org/10.1016/j.comptc.2015.05.026
• Keywords: Empirical potentials; Gold clusters; Potential energy surfaces
• Public URL: https://hull-repository.worktribe.com/output/375426
• Publisher URL: http://www.sciencedirect.com/science/article/pii/S2210271X15002236
• Additional Information: Authors' accepted manuscript of article published in : Computational and theoretical chemistry, 2015, v.1067.