Minimization of Lennard-Jones potential using parallel particle swarm optimization algorithm

Abstract

Minimizing the Lennard-Jones potential, the most studied molecular conformation problem, is an unconstrained global optimization problem. Finding the global minimum of this function is very difficult because of the presence of a large number of local minima, which grows exponentially with molecule size. Attempts have been made to solve this problem using several optimization algorithms. In this paper a newly developed parallel particle swarm optimization (PPSO) algorithm is applied to solve this problem. Computational results for a cluster containing 10 atoms are obtained. The results obtained by PPSO show a significant performance in terms of speed-up without compromising the accuracy when compared to those obtained by sequential PSO. To the best of our knowledge this is the first attempt to solve Lennard-Jones 10 atoms problem using a PPSO. © 2010 Springer-Verlag Berlin Heidelberg.