Superadiabatic forces in the dynamics of the one-dimensional Gaussian core model

TL;DR

This study uses Brownian dynamics simulations to explore how superadiabatic forces influence the nonequilibrium behavior of one-dimensional Gaussian core particles, revealing their dependence on initial conditions and system state.

Contribution

It identifies the significance of superadiabatic forces in the dynamics of Gaussian core particles and highlights their dependence on initial conditions, which are neglected in traditional density functional theory.

Findings

Superadiabatic forces vary significantly with initial system state.

Large superadiabatic forces observed for particles with equidistant initial separations.

Superadiabatic forces can be out of phase with adiabatic forces, indicating complex dynamics.

Abstract

Using Brownian dynamics computer simulations we investigate the dynamics of the one-body density and one-body current in a one-dimensional system of particles that interact with a repulsive Gaussian pair potential. We systematically split the internal force distribution into an adiabatic part, which originates from the equilibrium free energy, and a superadiabatic contribution, which is neglected in dynamical density functional theory. We find a strong dependence of the magnitude and phase of the superadiabatic force distribution on the initial state of the system. While the magnitude of the superadiabatic force is small if the system evolves from an equilibrium state inside of a parabolic external potential, it is large for particles with equidistant initial separations at high temperature. We analyze these findings in the light of the known mean-field behavior of Gaussian core particles and discuss a multi-occupancy mechanism which generates superadiabatic forces that are out of phase with respect to the adiabatic force.