Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique

TL;DR

The paper introduces the activation-relaxation technique (ART), a method for exploring energy landscapes of disordered materials by efficiently identifying transition events over high energy barriers, useful for kinetic simulations.

Contribution

It provides a detailed description of ART, a novel approach to locate saddle points and transition pathways in complex energy landscapes of disordered materials.

Findings

Enables jumps over high energy barriers

Facilitates Monte Carlo simulations of disordered systems

Improves understanding of energy landscape dynamics

Abstract

A detailed description of the activation-relaxation technique (ART) is presented. This method defines events in the configurational energy landscape of disordered materials, such as a-Si, glasses and polymers, in a two-step process: first, a configuration is activated from a local minimum to a nearby saddle-point; next, the configuration is relaxed to a new minimum; this allows for jumps over energy barriers much higher than what can be reached with standard techniques. Such events can serve as basic steps in equilibrium and kinetic Monte Carlo schemes.