遍历理论
恒温器
相空间
形式主义(音乐)
分子动力学
正则系综
统计物理学
经典力学
数学物理
配置空间
数学
物理
数学分析
量子力学
热力学
蒙特卡罗方法
音乐剧
视觉艺术
艺术
统计
作者
Glenn Martyna,Michael L. Klein,Mark E. Tuckerman
摘要
Nosé has derived a set of dynamical equations that can be shown to give canonically distributed positions and momenta provided the phase space average can be taken into the trajectory average, i.e., the system is ergodic [S. Nosé, J. Chem. Phys. 81, 511 (1984), W. G. Hoover, Phys. Rev. A 31, 1695 (1985)]. Unfortunately, the Nosé–Hoover dynamics is not ergodic for small or stiff systems. Here a modification of the dynamics is proposed which includes not a single thermostat variable but a chain of variables, Nosé–Hoover chains. The ‘‘new’’ dynamics gives the canonical distribution where the simple formalism fails. In addition, the new method is easier to use than an extension [D. Kusnezov, A. Bulgac, and W. Bauer, Ann. Phys. 204, 155 (1990)] which also gives the canonical distribution for stiff cases.
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