Simple energy minimization for huge Lennard-Jones clusters by dramatic parameter reduction

被引:1
作者
Deng, Y [1 ]
Rivera, C [1 ]
机构
[1] SUNY Stony Brook, Ctr Comp Sci, Stony Brook, NY 11794 USA
关键词
optimization; Lennard-Jones clusters; asymptotic values;
D O I
10.1016/S0893-9659(98)00183-9
中图分类号
O29 [应用数学];
学科分类号
070104 ;
摘要
We have designed several schemes to reduce the number of parameters in the problem of minimizing the total energy of Lennard-Jones clusters. We will discuss our schemes development in three dimensions. The value of our work lies in the simplicity with which it provides a new approach to problems involving huge Lennard-Jones clusters. (C) 1999 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码:119 / 124
页数:6
相关论文
共 10 条
[1]   A PARALLEL BUILDUP ALGORITHM FOR GLOBAL ENERGY MINIMIZATIONS OF MOLECULAR CLUSTERS USING EFFECTIVE ENERGY SIMULATED ANNEALING [J].
COLEMAN, T ;
SHALLOWAY, D ;
WU, ZJ .
JOURNAL OF GLOBAL OPTIMIZATION, 1994, 4 (02) :171-185
[2]  
HARGITTAI I, 1990, QUASI CRYSTALS NETWO
[3]   Global optima of Lennard-Jones clusters [J].
Leary, RH .
JOURNAL OF GLOBAL OPTIMIZATION, 1997, 11 (01) :35-53
[4]  
LEARY RH, 1996, GAA22514 SAN DIEG SU
[5]   STRUCTURE AND BINDING OF LENNARD-JONES CLUSTERS - 13-LESS-THAN-OR-EQUAL-TO-N-LESS-THAN-OR-EQUAL-TO-147 [J].
NORTHBY, JA .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (10) :6166-6177
[6]   OPTIMIZATION METHODS FOR COMPUTING GLOBAL MINIMA OF NONCONVEX POTENTIAL-ENERGY FUNCTIONS [J].
PARDALOS, PM ;
SHALLOWAY, D ;
XUE, GL .
JOURNAL OF GLOBAL OPTIMIZATION, 1994, 4 (02) :117-133
[7]  
PARDALOS PM, 1995, DIMACS WORKSH MARCH, V23
[8]   COMPARISON BETWEEN ICOSAHEDRAL, DECAHEDRAL AND CRYSTALLINE LENNARD-JONES MODELS CONTAINING 500 TO 6000 ATOMS [J].
RAOULT, B ;
FARGES, J ;
DEFERAUDY, MF ;
TORCHET, G .
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1989, 60 (06) :881-906
[9]   THEORETICAL-STUDIES OF THE ENERGETICS AND STRUCTURES OF ATOMIC CLUSTERS [J].
XIE, J ;
NORTHBY, JA ;
FREEMAN, DL ;
DOLL, JD .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (01) :612-619
[10]   IMPROVEMENT ON THE NORTHBY ALGORITHM FOR MOLECULAR-CONFORMATION - BETTER SOLUTIONS [J].
XUE, GL .
JOURNAL OF GLOBAL OPTIMIZATION, 1994, 4 (04) :425-440