Luis A. Mancera
An alternative methodology to assess the quality of empirical potentials for small gold clusters
Mancera, Luis A.; Benoit, David M.
Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
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.
|Publication Date||Sep 1, 2015|
|Journal||Computational and theoretical chemistry|
|Peer Reviewed||Peer Reviewed|
|Institution 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|
|Keywords||Empirical potentials; Gold clusters; Potential energy surfaces|
|Copyright Statement||© 2016, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/|
|Additional Information||Authors' accepted manuscript of article published in : Computational and theoretical chemistry, 2015, v.1067.|
© 2016, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/