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The search for minimum energy structures of small atomic clusters - application of the ant colony algorithm

Przemysław Raczyński 1Zygmunt Gburski 

1. University of Silesia, Katowice, Poland


We have applied the ant colony algorithm to the problem of finding the minimal energy configurations of the small physical system (cluster) of atoms interacting via Lennard-Jones phenomenological potential. The ants were positively motivated if their activity (displacement of atomic positions) leads to the lower total potential energy of the system. Starting from a random spatial distribution of atoms, during the optimalization process, the ants were able to find the configurations with much lower energy than at the begining. The obtained configurations were compared with the ones calculated by Monte Carlo method. The optimized configurations generated by the ant colony algorithm can be used as a good starting point of the classical or ab initio molecular dynamics (MD) simulations.


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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Przemysław Raczyński
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-29 10:36
Revised:   2009-06-08 12:55