Journal of Physical Chemistry A, Vol.101, No.3, 310-315, 1997
Finding Minimum-Energy Configurations of Lennard-Jones Clusters Using an Effective Potential
We study the multiple minima problem for Lennard-Jones clusters using an effective potential which is a function of the mean position (x) over bar and fluctuation a at finite temperature. It is shown that this method smooths the potential energy hypersurface and facilitates the search for the global minimum. The method is applied to small Lennard-Jones clusters from 2 to 19 atoms and is shown to give accurate results.
Keywords:INTRAMOLECULAR CONFORMATIONAL OPTIMIZATION;DIFFUSION EQUATION METHOD;MEAN FIELD-THEORY;DENSITY DISTRIBUTION;GLOBAL MINIMIZATION;OPTIMUM STRUCTURES;SEARCHES;HYPERSURFACE;DEFORMATION;PERFORMANCE