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.

引用

页码：122 / 130

页数：8

共 50 条

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