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Updated: Jul 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Clever and efficient method for searching optimal geometries of lennard-jones clusters
1Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan. takehi@sci.hokudai.ac.jp
Abstract:
An unbiased algorithm for determining global minima of Lennard-Jones (LJ) clusters is proposed in the present study. In the algorithm, a global minimum is searched by using two operators: one modifies a cluster configuration by moving atoms to the most stable positions on the surface of a cluster and the other gives a perturbation on a cluster configuration by moving atoms near the center of mass of a cluster. The moved atoms are selected by employing contribution of the atoms to the potential energy of a cluster. It was possible to find new global minima for LJ506, LJ521, LJ536, LJ537, LJ538, and LJ541 together with putative global minima of LJ clusters of 10-561 atoms reported in the literature. This indicates that the present method is clever and efficient for cluster geometry optimization.
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