The molecular-dynamics method for different statistical ensembles

被引：0
|
作者：
Kulagina V.V. [1 ]
Eremeev S.V. [1 ]
Potekaev A.I. [1 ]
机构：
[1] V. D. Kuznetsov Siberian Physical-Technical Institute, Tomsk State University, Siberian State Medical University
来源：
Russian Physics Journal | 2005年 / 48卷 / 2期
关键词：
Structural Change; Statistical Ensemble; Marked Structural Change;
D O I：
10.1007/s11182-005-0094-1
中图分类号：
学科分类号：
摘要：
Modifications of the molecular-dynamics method for different statistical ensembles are examined. Particular emphasis is given to the Parrinello-Rahman method wherein the volume and shape of a molecular-dynamics cell are allowed to vary with time. The latter circumstance is of great importance because it enables processes involving marked structural changes in the system to be studied. © 2004 Springer Science+Business Media, Inc.
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页码：122 / 130
页数：8
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