MOLECULAR-DYNAMICS USING THE TIGHT-BINDING APPROXIMATION

被引：77

作者：

LAASONEN, K

NIEMINEN, RM

机构：

[1] Lab. of Phys., Helsinki Univ. of Technol., Espoo

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1990年 / 2卷 / 06期

关键词：

D O I：

10.1088/0953-8984/2/6/010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The authors present an extension of classical molecular dynamics (MD) to include the forces calculated from electronic degrees of freedom using the tight-binding (TB) approximation. The combined MD-TB problem is solved using simulated annealing techniques. As an example they study the structures and energetics of small silicon clusters, containing up to 10 Si atoms.

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页码：1509 / 1520

页数：12

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