单母体遗传算法优化(H_2O)_n(n≤14)的结构  

Global geometry optimization of water clusters (H_2O)_n(n≤14) using a single-parent genetic algorithm

作　　者：张素玲[1] 陈宏善[1] 宋燕[1] 尹跃洪[1] 

机构地区：[1]西北师范大学物理与电子工程学院,兰州730070

出　　处：《物理学报》2007年第5期2553-2558,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10347007)资助的课题~~

摘　　要：在传统遗传算法的基础上提出了单母体遗传算法(single-parent genetic algorithm,SPGA),通过对母体团簇实施两种不同的变异操作对结构进行优化,给出了分子团簇结构优化的算法实现.结合TIP3P模型势函数,研究了水分子团簇(H2O)n(n≤14)的稳定结构.优化结构和已有理论及实验结果一致.计算结果表明当n<8时,平均结合能随n增加较快;当n≥8时有小的起伏.n=4,8,10,12的团簇结构具有较高对称性,比较稳定.A single-parent genetic algorithm （SPGA） is developed from the traditional genetic algorithm to optimize cluster structures. Two mutation operators are used to find the global minimum on the potential surface. The algorithm for optimizing the structure of molecule clusters is proposed. Combined with the TIP3P potential energy, the structures of water clusters （H2O）n （ n ≤ 14） is studied using SPGA. The stable structures obtained are in complete agreement with the reported results obtained theoretically and experimentally. The calculation results show that SPGA is an efficient and reliable method to find the global minimum structure of molecular clusters.

关 键 词：单母体遗传算法 水分子团簇 结构优化 

分 类 号：TP18[自动化与计算机技术—控制理论与控制工程]