Single-parent evolution algorithm and the optimization of Si clusters

被引：196

作者：

Rata, I ^{[1
]}

Shvartsburg, AA

Horoi, M

Frauenheim, T

Siu, KWM

Jackson, KA

机构：

[1] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA

[2] York Univ, Dept Chem, N York, ON M3J 1P3, Canada

[3] York Univ, Ctr Res Mass Spectrometry, N York, ON M3J 1P3, Canada

[4] Univ Gesamthsch Paderborn, D-33095 Paderborn, Germany

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 85卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.85.546

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We describe a novel method for the structural optimization of molecular systems. Similar to genetic algorithms (GA), our approach involves an evolving population in which new members are formed by cutting and pasting operations on existing members. Unlike previous GA's, however, the population in each generation has a single parent only. This scheme has been used to optimize Si clusters with 13-23 atoms. We have found a number of new isomers that are lower in energy than any previously reported and have properties in much better agreement with experimental data.

引用

页码：546 / 549

页数：4

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