Global optimization of binary Lennard-Jones clusters

被引：24

作者：

Cassioli, Andrea ^{[1
]}

Locatelli, Marco ^{[2
]}

Schoen, Fabio ^{[1
]}

机构：

[1] Univ Florence, DSI, Florence, Italy

[2] Univ Turin, DI, Turin, Italy

来源：

OPTIMIZATION METHODS & SOFTWARE | 2009年 / 24卷 / 4-5期

关键词：

binary Lennard-Jones cluster; optimization; Cambridge cluster database; population basin hopping; Morse potential; POPULATION-BASED APPROACH; GEOMETRY OPTIMIZATION; ATOMIC CLUSTERS;

D O I：

10.1080/10556780802614101

中图分类号：

TP31 [计算机软件];

学科分类号：

081202 ; 0835 ;

摘要：

In this paper we present our experience with the optimization of atomic clusters under the binary Lennard-Jones potential. This is a generalization of the single atom type Lennard-Jones model to the case in which atoms of two different types (and 'sizes') interact within the same cluster. This problem has a combinatorial structure which increases complexity and requires strategies to be revised in order to take into account such new aspects. Our approach has been a very effective one: we have been able not only to confirm most putative optima listed in the Cambridge Cluster Database, but also to find 95 improved solutions.

引用

页码：819 / 835

页数：17

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