A parallel PSO algorithm for structural optimization of Pt-Pd alloy nanoparticles

Pt-Pd alloy nanoparticles, as catalyst, have been applied in various fields due to their excellent reactivity and stability. Their stable structures play an important role in the study of catalytic reaction. In this paper, we propose a parallel particle swarm optimization (PSO) algorithm to investigate the stable structures of Pt-Pd alloy nanoparticles. Compared with the traditional PSO algorithm, the proposed method is capable of predicting the structures of nanoparticles with a higher efficiency. Comparative tests on operation time, speedup with different atomic scale and solution accuracy are conducted to verify the superiority of the parallel PSO algorithm. Experiment results prove that the parallel PSO algorithm is more effective than the traditional one.