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

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 amorphous semiconductors, 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.