Luis A. Mancera
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 |
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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 |
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. |
Contract Date | Jun 17, 2015 |
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© 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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