Global optimization method for cluster structures

被引：16

作者：

Wang, Yin ^{[1
]}

Zhuang, Jun ^{[2
]}

Ning, Xi-Jing ^{[1
]}

机构：

[1] Fudan Univ, Inst Modern Phys, Appl Ion Beam Phys Lab, Shanghai 200433, Peoples R China

[2] Fudan Univ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China

来源：

PHYSICAL REVIEW E | 2008年 / 78卷 / 02期

关键词：

D O I：

10.1103/PhysRevE.78.026708

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

A time-going-backward quasidynamics method is developed for global optimization of cluster structures, and its merits are examined by a simple classical mechanics model, indicating that the probability for the system to jump over high potential barriers by this method is much higher than that by common annealing methods. The method is then used to investigate the isomers of a Lennard-Jones cluster containing 38 atoms and the C-60 cluster with the Brenner potential, and can easily give the most stable structures, which are difficult to obtain by common annealing methods. In addition, for small carbon clusters C-n (n=21-30), most of the potential energies optimized by this method are much lower than those obtained by a genetic algorithm.

引用

页数：6

共 32 条

[1]

Allen M. P., 2009, Computer Simulation of Liquids

[2] SIMULATED ANNEALING OF CARBON CLUSTERS [J].

BALLONE, P ;

MILANI, P .

PHYSICAL REVIEW B, 1990, 42 (05) :3201-3204

[3] The problem with determining atomic structure at the nanoscale [J].

Billinge, Simon J. L. ;

Levin, Igor .

SCIENCE, 2007, 316 (5824) :561-565

[4] EMPIRICAL POTENTIAL FOR HYDROCARBONS FOR USE IN SIMULATING THE CHEMICAL VAPOR-DEPOSITION OF DIAMOND FILMS [J].

BRENNER, DW .

PHYSICAL REVIEW B, 1990, 42 (15) :9458-9471

[5] A fast annealing evolutionary algorithm for global optimization [J].

Cai, WS ;

Shao, XG .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (04) :427-435

[6] FORMATION OF C-60 CLUSTERS VIA LANGEVIN MOLECULAR-DYNAMICS [J].

CHELIKOWSKY, JR .

PHYSICAL REVIEW B, 1992, 45 (20) :12062-12070

[7] NUCLEATION OF C60 CLUSTERS [J].

CHELIKOWSKY, JR .

PHYSICAL REVIEW LETTERS, 1991, 67 (21) :2970-2973

[8] MOLECULAR-GEOMETRY OPTIMIZATION WITH A GENETIC ALGORITHM [J].

DEAVEN, DM ;

HO, KM .

PHYSICAL REVIEW LETTERS, 1995, 75 (02) :288-291

[9] Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters [J].

Doye, JPK ;

Wales, DJ .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1997, 40 (1-4) :194-197

[10] QUANTUM MONTE-CARLO STUDY OF THE THERMODYNAMIC PROPERTIES OF ARGON CLUSTERS - THE HOMOGENEOUS NUCLEATION OF ARGON IN ARGON VAPOR AND MAGIC NUMBER DISTRIBUTIONS IN ARGON VAPOR [J].

FREEMAN, DL ;

DOLL, JD .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (01) :462-471

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