Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation

TL;DR

This paper introduces a generalized hyperdynamics method that efficiently simulates slow atomistic system dynamics by using pair correlation function-based collective variables, enabling accurate long-term predictions without prior knowledge.

Contribution

The authors develop a novel hyperdynamics approach utilizing pair correlation functions to approximate slow dynamics in both energy and entropy-driven systems.

Findings

Successfully simulated nucleation in Lennard-Jones gas

Generated correct long-time dynamics without prior knowledge

Demonstrated effectiveness in entropy-dominated systems

Abstract

We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body entropy, form a low-dimensional collective space, which is a good approximation that is able to distinguish stable and transitional conformations. A bias potential, which raises the energy in stable regions, is constructed on the fly. We examine the slowly nucleation processes of a Lennard-Jones gas and show that our new method can generate correct long time dynamics without a prior knowledge.