Numerical solution of fokker/planck/kramers equations

M. Ferrario, M.W. Evans, W.T. Coffey
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引用次数: 1

Abstract

Some Fokker/Planck/Kramers equations of current interest are solved numerically for autocorrelation functions and spectra. It is demonstrated that uncritical use of these equations should be avoided because of the neglect of memory effects inherent in their make-up. Only in the case discussed by Evans (1976) does this type of equation produce realistic spectra, and then only over a limited range of temperature and viscosity. The way to proceed in problems involving molecular diffusion of this type is to use molecular dynamics simulation

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fokker/planck/kramers方程的数值解
一些当前感兴趣的Fokker/Planck/Kramers方程对自相关函数和谱进行了数值求解。由于忽略了它们构成中固有的记忆效应,因此应避免不加批判地使用这些方程。只有在Evans(1976)讨论的情况下,这种类型的方程才产生真实的光谱,然后只有在有限的温度和粘度范围内。处理涉及这类分子扩散的问题的方法是使用分子动力学模拟
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