Unbiased global optimization of Lennard-Jones clusters for N < or =201 using the conformational space annealing method.
We apply the conformational space annealing method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known global energy minima. In addition, the robustness of the algorithm with respect to the randomness of initial conditions of the problem is demonstrated by ten successful independent runs up to 183 atoms. Our results indicate that this method is a general and yet efficient global optimization algorithm applicable to many systems.
Lee
Julian
J
School of Computational Sciences, Korea Institute for Advanced Study, Seoul 130-012, Korea.
Lee
In-Ho
IH
Lee
Jooyoung
J