An Efficient Method Based on Lattice Construction and the Genetic Algorithm for Optimization of Large Lennard-Jones Clusters

Yuhong Xiang; Haiyan Jiang; Wensheng Cai; Xueguang Shao

doi:10.1021/jp037780t

An Efficient Method Based on Lattice Construction and the Genetic Algorithm for Optimization of Large Lennard-Jones Clusters

J Phys Chem A. 2004 Apr 22;108(16):3586-3592. doi: 10.1021/jp037780t.

Authors

Yuhong Xiang¹, Haiyan Jiang¹, Wensheng Cai¹, Xueguang Shao¹

Affiliation

¹ Department of Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China.

PMID: 28413878
DOI: 10.1021/jp037780t

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.