Rare transition event with self-consistent theory of large-amplitude collective motion

TL;DR

This paper introduces a numerical simulation method based on self-consistent theory to efficiently model rare transition events in large-amplitude collective motion, overcoming limitations of previous approaches.

Contribution

The authors develop a stable, one-dimensional pathway simulation method that does not require prior knowledge of the final state, incorporating both potential and kinetic effects.

Findings

Method successfully models narrow-gate potentials.

Stable against parameter changes unlike previous treatments.

Applicable to complex transition scenarios.

Abstract

A numerical simulation method, based on Dang et al.'s self-consistent theory of large-amplitude collective motion, for rare transition events is presented. The method provides a one-dimensional pathway without knowledge of the final configuration, which includes a dynamical effect caused by not only a potential but also kinetic term. Although it is difficult to apply the molecular dynamics simulation to a narrow-gate potential, the method presented is applicable to the case. A toy model with a high-energy barrier and/or the narrow gate shows that while the Dang et al. treatment is unstable for a changing of model parameters, our method stable for it.