Parallel random tunneling algorithm for structural optimization of Lennard-Jones clusters up to N=330.
A random tunneling algorithm (RTA) is derived from the terminal repeller unconstrained subenergy tunneling (TRUST) algorithm, and the parallelization of the RTA is implemented with an island parallel paradigm. Combined with the techniques of angular moving, the parallel random tunneling algorithm (PRTA) is applied to the optimization of Lennard-Jones (LJ) atomic clusters, and all the global minima of LJ clusters with size up to 200 are successfully located. For the optimization of larger cluster, a PRTA with an improved seeding technique is developed and successfully applied to the optimization of LJ151-LJ309. Furthermore, the optimized structures of LJ309-330 with the PRTA, which have not been studied before, are also provided.
Shao
Xueguang
X
Department of Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, PR China. xshao@ustc.edu.cn
Jiang
Haiyan
H
Cai
Wensheng
W