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

Mancera, Luis A.; Benoit, David M.

Authors

Luis A. Mancera

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry



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.

Publication Date Sep 1, 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
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
DOI https://doi.org/10.1016/j.comptc.2015.05.026
Keywords Empirical potentials; Gold clusters; Potential energy surfaces
Publisher URL http://www.sciencedirect.com/science/article/pii/S2210271X15002236
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.

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Copyright Statement
© 2016, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/





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