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

Normand Mousseau and G. T. Barkema
Phys. Rev. E 57, 2419 – Published 1 February 1998
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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.

  • Received 2 October 1997

DOI:https://doi.org/10.1103/PhysRevE.57.2419

©1998 American Physical Society

Authors & Affiliations

Normand Mousseau*

  • Computational Physics, Faculty of Applied Physics, Technische Universiteit Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands

G. T. Barkema

  • Höchstleistungsrechenzentrum, Forschungszentrum Jülich, D-52425 Jülich, Germany

  • *Permanent address: Department of Physics and Astronomy, Ohio University, Athens, OH 45701. Electronic address: mousseau@helios.phy.ohiou.edu
  • Permanent address: Institute for Theoretical Physics, Utrecht University, 3508 TA Utrecht, The Netherlands. Electronic address: barkema@fys.ruu.nl

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Vol. 57, Iss. 2 — February 1998

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