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首页> 外文期刊>Molecular physics >From Nose-Hoover chain to Nose-Hoover network: Design of non-Hamiltonian equations of motion for molecular-dynamics with multiple thermostats
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From Nose-Hoover chain to Nose-Hoover network: Design of non-Hamiltonian equations of motion for molecular-dynamics with multiple thermostats

机译：从鼻子-胡佛链到鼻子-胡佛网络：具有多个恒温器的分子动力学的非哈密顿运动方程的设计

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摘要

A systematic algorithm to design multiple thermostat systems in the framework of the Nose-Hoover type non-Hamiltonian formulation is presented. Using 'non uniform' time transformations in a generalised Hamiltonian equation, we develop the non-Hamiltonian equations of motion for multiple thermostat systems having an arbitrary number of thermostats and arbitrary connections between a physical system and thermostats ('Nose-Hoover network'). We then present the algorithm to construct the Nose-Hoover network equations based on a simple diagram only. On the basis of this algorithm, recursively attached Nose-Hoover thermostats are introduced as an example of the Nose-Hoover network and its high efficiency in sampling the canonical distribution for an one-dimensional double-well system is illustrated by numerical calculations.
机译：提出了在鼻-胡佛型非哈密顿公式框架内设计多个恒温器系统的系统算法。我们在广义哈密顿方程中使用“非均匀”时间变换，针对具有任意数量的恒温器以及物理系统和恒温器之间任意连接的多个恒温器系统（“ Nose-Hoover网络”）开发了非哈密顿运动方程。然后，我们提出仅基于简单图来构造Nose-Hoover网络方程的算法。在此算法的基础上，引入了递归连接的Nose-Hoover温控器作为Nose-Hoover网络的示例，并通过数值计算说明了其在采样一维双井系统规范分布方面的高效率。

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