open access

https://hdl.handle.net/2115/75210

Size-guided multi-seed heuristic method for geometry optimization of clusters : Application to benzene clusters

英語

growth sequence

2018-08-15

Journal of Computational Chemistry

39(22)

1738-1746

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size‐guided multi‐seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest‐energy configurations of the cluster with n − 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries.

学術雑誌論文

Accepted Manuscript

This is the peer reviewed version of the following article:https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25349, which has been published in final form at org/10.1002/jcc.25349. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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