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An Efficient Method Based on Lattice Construction and the Genetic Algorithm for Optimization of Large Lennard-Jones
Yuhong Xiang1, Haiyan Jiang1, Wensheng Cai1
1Department of Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China.
Abstract:
Geometric methods for the construction of three structural motifs, the icosahedron, Ino's decahedron, and the complete octahedron, are proposed. On the basis of the constructed lattices and the genetic algorithm, a method for optimization of large size Lennard-Jones (LJ) clusters is presented. Initially, the proposed method is validated by optimization of LJ13-309 clusters with the above structural motifs. Results show that the proposed method successfully located all the lowest known minima with an excellent performance; for example, based on Ino's decahedron with 147 lattice sites, the mean time consumed for successful optimization of LJ75 is only 0.61 s (Pentium III, 1 GHz), and the percentage success is 100%. Then, putative global minima of LJ310-561 clusters are predicted with the method. By theoretical analysis, these global minima are reasonable, although further verification or proof is still needed.