Clever and Efficient Method for Searching Optimal Geometries of Lennard-Jones Clusters

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 a...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical information and modeling 2006-09, Vol.46 (5), p.2066-2070
Main Author: Takeuchi, Hiroshi
Format: Article
Language:English
Subjects:
Atoms & subatomic particles
Cluster analysis
Optimization algorithms
Studies
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/ci600206k