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Lennard-Jones团簇最低能量构型的预测
引用本文:赖向京,许如初,黄文奇. Lennard-Jones团簇最低能量构型的预测[J]. 中国科学:化学, 2011, 0(7): 1137-1144
作者姓名:赖向京  许如初  黄文奇
作者单位:华中科技大学计算机科学与技术学院;
基金项目:国家自然科学基金(60773194,61070235)资助
摘    要:针对Lennard-Jones(LJ)团簇的结构优化问题,在前人工作的基础上,提出了一个新的无偏优化算法,即DLS-TPIO(dynamic lattice searching method with two-phase local searchand interior operation)算法.对LJ2-650,LJ660,LJ665-680这666个实例进行了优化计算.为其中每个实例所找到的构型其势能均达到了剑桥团簇数据库中公布的最好记录.对LJ533与LJ536这两个算例,所达到的势能则优于先前的最好记录.在DLS-TPIO算法中,采用了内部操作,两阶段局部搜索方法以及动态格点搜索方法.在优化的前一阶段,内部操作将若干能量较高的表面原子移入团簇的内部,从而降低团簇的能量,并使其构型逐渐地变为有序.与此同时,两阶段局部搜索方法指导搜索进入更有希望的构型区域.这种做法显著地提高了算法的成功率.在优化的后一阶段,借用动态格点搜索方法对团簇表面原子的位置作进一步优化,以再一次降低团簇的能量.另外,为识别二十面体构型的中心原子,本文给出了一个简单的新方法.相比于文献中一些著名的无偏优化算法,DLS-TPIO算法具...

关 键 词:全局优化  Lennard-Jones团簇  内部操作  两阶段局部搜索  动态格点搜索  

Prediction of the lowest energy configuration for Lennard-Jones clusters
LAI XiangJing,XU RuChu , HUANG WenQi School of Computer Science , Technology,Huazhong University of Science , Technology,Wuhan ,China. Prediction of the lowest energy configuration for Lennard-Jones clusters[J]. Scientia Sinica Chimica, 2011, 0(7): 1137-1144
Authors:LAI XiangJing  XU RuChu & HUANG WenQi School of Computer Science    Technology  Huazhong University of Science    Technology  Wuhan   China
Affiliation:LAI XiangJing,XU RuChu & HUANG WenQi School of Computer Science and Technology,Huazhong University of Science and Technology,Wuhan 430074,China
Abstract:Based on the work of previous researchers,a new unbiased optimization algorithm,called dynamic lattice searching method with two-phase local search and interior operation (DLS-TPIO),is proposed in this paper.This algorithm is applied to the optimization of Lennard-Jones (LJ) clusters with N=2-650,660,665-680.For each case,the putative global minimum reported in the Cambridge Cluster Database (CCD) is successfully found.Furthermore,for LJ533 and LJ536,the potential energies obtained in this study are superio...
Keywords:global optimization  Lennard-Jones clusters  interior operation  two-phase local search  dynamic lattice searching  
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