Nose-Hoover chain method for nonequilibrium molecular dynamics simulation

被引：56

作者：

Branka, AC ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Mol Phys, PL-60179 Poznan, Poland

来源：

PHYSICAL REVIEW E | 2000年 / 61卷 / 05期

关键词：

D O I：

10.1103/PhysRevE.61.4769

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

It is demonstrated that the Nose-Hoover chain (NHC) thermostat method influences the properties of a system out of equilibrium. A simple modification of the NHC equations is proposed which enables both steady-state averages and time correlation functions to be obtained correctly for. nonequilibrium states, and consistent with those computed using Gaussian isokinetic and Nose-Hoover dynamics.

引用

页码：4769 / 4773

页数：5

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