Application of Projection Operator Method to Coarse-Grained Dynamics with Transient Potential

TL;DR

This paper derives a coarse-grained dynamics model with a transient potential from microscopic Hamiltonian dynamics using the projection operator method, establishing its relation to the generalized Langevin equation.

Contribution

It formally derives the dynamic equations with transient potential from microscopic dynamics without approximations, clarifying its theoretical foundation.

Findings

Dynamic equations with transient potential are derived from microscopic Hamiltonian dynamics.

The transient potential dynamics are shown to follow a generalized Langevin equation with memory effects.

Simplified Markovian equations are proposed under certain approximations.

Abstract

We show that the coarse-grained dynamics model with the time-dependent and fluctuating potential (transient potential) can be derived from the microscopic Hamiltonian dynamics. The concept of the transient potential was first introduced rather phenomenologically, and its relation to the underlying microscopic dynamics has not been clarified yet. This is in contrast to the generalized Langevin equation, of which relation to the microscopic dynamics is well-established. In this work, we show that the dynamic equations with the transient potential can be derived for the coupled oscillator model, without any approximations. It is known that the dynamics of the coupled oscillator model can be exactly described by the generalized Langevin type equations. This fact implies that the dynamic equations with the transient potential can be utilized as a coarse-grained dynamics model in a similar way to the generalized Langevin equation. Then we show that the dynamic equations for the transient potential can be also formally derived for the microscopic Hamiltonian dynamics, without any approximations. We use the projection operator method for the coarse-grained variables and transient potential. The dynamic equations for the coarse-grained positions and momenta are similar to those in the Hamiltonian dynamics, but the interaction potential is replaced by the transient potential. The dynamic equation for the transient potential is the generalized Langevin equation with the memory effect. Our result justifies the use of the transient potential to describe the coarse-grained dynamics. We propose several approximations to obtain simplified dynamics model. We show that, under several approximations, the dynamic equation for the transient potential reduces to the relatively simple Markovian dynamic equation for the potential parameters.