Sampling efficiency of transverse forces in dense liquids

TL;DR

This paper investigates how transverse forces can improve sampling efficiency in dense liquids, revealing a non-monotonic relationship with temperature and decreased effectiveness in glassy states, through simulations and theoretical analysis.

Contribution

It provides a comprehensive analysis of transverse force sampling efficiency using multiple techniques, highlighting the non-monotonic temperature dependence and the role of odd transport coefficients.

Findings

Sampling speedup varies non-monotonically with temperature.

Efficiency decreases as the system approaches a glassy state.

Transverse forces' effectiveness is characterized by odd transport coefficients.

Abstract

Sampling the Boltzmann distribution using forces that violate detailed balance can be faster than with the equilibrium evolution, but the acceleration depends on the nature of the nonequilibrium drive and the physical situation. Here, we study the efficiency of forces transverse to energy gradients in dense liquids through a combination of techniques: Brownian dynamics simulations, exact infinite-dimensional calculation and a mode-coupling approximation. We find that the sampling speedup varies non-monotonically with temperature, and decreases as the system becomes more glassy. We characterize the interplay between the distance to equilibrium and the efficiency of transverse forces by means of odd transport coefficients.