模拟进化法优化Si和Be的团簇结构

A GENETIC SIMULATION STUDY ON SILICON AND BERYLLIUM CLUSTER STRUCTURES

模拟生物进化的机理，建立了优化团簇结构的理论程序，并对Ｓｉ和Ｂｅ团簇结构进行了优化计算。并成功地得到了用其它方法已发现的团簇基态结构，还发现了用其它方法尚未得到的团簇基态结构；所得到的团簇基态能量等于或小于已发表的用其它方法所得到的相应团簇的基态能量，说明此方法对于优化团簇基态结构是可行和有效的。

ased on a genetic algorithm, we have established a genetic simulation program for atomic cluster structure optimizations, and performed calculations for silicon and beryllium clusters. In our calculations, we have reproduced all the most stable structures found by other methods for some of the clusters we have studied, and generated the most stable structures for the other clusters, which have not been discovered by other methods.