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Characterization of the Activation-Relaxation Technique: Recent Results on Models of Amorphous Silicon

Published online by Cambridge University Press:  21 March 2011

Rachid Malek ,
Normand Mousseau  and
G. T. Barkema
Rachid Malek
Affiliation:
Department of Physics and Astronomy and CMSS, Ohio University, Athens, OH 45701, USA.
Normand Mousseau
Affiliation:
Department of Physics and Astronomy and CMSS, Ohio University, Athens, OH 45701, USA.
G. T. Barkema
Affiliation:
Theoretical Physics, Universiteit Utrecht, Utrecht, The, Netherlands
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Abstract

The activation-relaxation technique (ART) is a method for finding saddle points in high-dimen- sional energy landscapes. ART has already been applied to a wide range of materials including amorphous semiconductors, Lennard-Jones glasses, and proteins. In spite of its successes, a number of fundamental questions remain to be answered regarding the biases associated with its sampling of the saddle points. We present here results of a detailed analysis of the biases in the simulation of amorphous silicon. We focus in particular on the biases of the method in sampling saddle points, the completeness of the sampling and the sensitivity of these quantities to variations of the different parameters.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA8.4
Copyright
Copyright © Materials Research Society 2001

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References

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