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Basis of Statistical Mechanics in Equilibrium Ensemble

Basis of Statistical Mechanics in Equilibrium Ensemble

一个宏观系统的具有数目庞大的自由度,可能的微观态(microstate)有许多。在通常的时间尺度下对系统进行观测,系统每一时刻都处于某个微观态,在不同的微观态之间切换,观测所得的物理量是不同微观态的时间平均: \[ \overline O = \frac{1}{t_0}\int_0^{t_0} O(t)dt\, = \sum_i^Nf(\mu_i) O(\mu_i). \tag{1.1}
2024-07-05
Science > Theoretical and Computational Chemistry > Molecular Dynamics
#Statistical Mechanics #Classical Mechanics #Quantum Mechanics
Molecular Dynamics in NVT ensemble (Working On)

Molecular Dynamics in NVT ensemble (Working On)

This page is still under construction. Stay tuned!
2024-07-05
Science > Theoretical and Computational Chemistry > Molecular Dynamics
#Statistical Mechanics #Molecular Dynamics #Python #Working-in-Progress
A Python Demo for MD simulation of Lennard-Jones Fluid in NVT Ensemble

A Python Demo for MD simulation of Lennard-Jones Fluid in NVT Ensemble

一个简单的demo,用Python实现在NVT系综中Lennard-Jones流体的分子动力学模拟。原理见Molecular Dynamics in NVT ensemble一文。 Code: 参数设置和变量初始化 12345678910111213141516171819202122232425262728293031323334353637383940414243444546474849
2024-02-11
Science > Theoretical and Computational Chemistry > Molecular Dynamics
#Statistical Mechanics #Molecular Dynamics #Python
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