Entropy exchange in an inter-correlating binary quasi-classical system: Concept of entropy-bath accelerated molecular dynamics

TL;DR

This paper introduces an entropy-bath accelerated molecular dynamics method that enhances sampling efficiency by leveraging entropy exchange between a classical system and an entropy-bath, inspired by entropy exchange phenomena in inter-correlating systems.

Contribution

It proposes a novel entropy-bath based approach to accelerate molecular dynamics simulations, enabling better sampling of potential energy landscapes in kinetically arrested systems.

Findings

Improved sampling of potential energy landscape in vitreous silica

Demonstration of entropy-bath effectiveness at low temperatures

Enhanced equilibrium sampling in kinetically arrested systems

Abstract

This letter highlights the entropy exchange phenomenon in a coupled binary inter-correlating system following Haldane's non-linear statistical correlation. A unique coupling between a classical and a quantum-like system at the marginal distribution is observed. It is shown that the quantum nature of a system can arise without any self-correlation. Extending this idea, an enhanced sampling method in molecular dynamics simulation is postulated where a classical system is forced to show quantum-like behavior with the help of an entropy-bath. An entropy-bath exchanges entropy with the system to scale the potential energy distribution of the system, so that a probability upper bound at each energy level is maintained. An algorithm to implement the entropy-bath accelerated molecular dynamics simulation is discussed. Using low temperature vitreous silica as an example, the capability of such an algorithm to greatly improve sampling of the potential energy landscape under equilibrium conditions for kinetically arrested systems is highlighted.