摘要
团簇科学是凝聚态物理领域中非常重要的研究方向,该文以金属团簇金Au20为研究对象,利用999组已知的结构数据,运用最小二乘法通过最小化误差的平方和寻找数据的最佳函数匹配简便地求得未知的模型参数,进而建立金团簇Au20的Gupta能量预测模型。结合金团簇的能量预测模型,利用粒子群优化算法进行对原子结构进行优化,最终运用VMD软件进行金团簇的全局最优结构重构,验证模型的有效性和可行性。
Cluster science is a very important research direction in the field of condensed matter physics.This paper takes Metal Cluster Gold Au20 as the research object,uses 999 groups of known structural data,uses the least square method to find the best function matching of the data by minimizing the sum of squares of errors,easily obtains the unknown model parameters,and then establishes the Gupta energy prediction model of gold cluster Au20.Combined with the energy prediction model of gold clusters,particle swarm optimization algorithm is used to optimize the atomic structure.Finally,VMD software is used to reconstruct the global optimal structure of gold clusters to verify the effectiveness and feasibility of the model.
作者
孙悦
刘佳奇
侯冬雪
高闯
SUN Yue;LIU Jiaqi;HOU Dongxue;GAO Chuang(School of Electronic and Information Engineering,University of Science and Technology Liaoning,Anshan,Liaoning Province,114051 China)
出处
《科技资讯》
2021年第18期188-190,194,共4页
Science & Technology Information
基金
辽宁省教育厅重点攻关项目(项目编号:2020LNZD05)。
关键词
原子团簇
结构优化
Gupta势能函数
粒子群算法
Atomic clusters
Structure optimization
Gupta potential energy function
Particle swarm optimization
