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Applications of Real-Time Multiresolution Analysis for Molecular Dynamics Simulations of Infrequent Events

Published online by Cambridge University Press:  21 March 2011

David A. Richie ,
Jeongnim Kim  and
John W. Wilkins
David A. Richie
Affiliation:
The Ohio State University, 74 West 18th Avenue Columbus OH 43210, U.S.A.
Jeongnim Kim
Affiliation:
Department of Physics, The Ohio State University Columbus OH 43210, U.S.A.
John W. Wilkins
Affiliation:
Department of Physics, The Ohio State University Columbus OH 43210, U.S.A.
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Abstract

The simulation of defect dynamics (e.g., transient enhanced diffusion of boron in the presence of silicon interstitials) is a technologically relevant challenge for computational materials science. The dynamics of defect structures in bulk unfolds as a sequence of thermally induced structural transitions. Identifying and characterizing reaction paths, as well as extracting dynamical quantities (e.g., diffusion constants) is important for modeling the macroscopic properties of real materials. Applying real-time multiresolution analysis (RTMRA) to various dynamical quantities using simple Haar wavelets, we have developed a computationally cheap data compression scheme to handle the massive data sets generated in molecular dynamics (MD) simulations; data storage has been reduced hundredfold with no loss of relevant information. More importantly, the same RTMRA techniques are developed into a sophisticated event detection scheme capable of solving three major challenges to multiscale MD simulations, specifically, (1) identifying meta-stable structures against the background of thermal vibrations, (2) detecting infrequent events, e.g., structural transitions, in the presence of thermal noise, and (3) accurately identifying transition times to further enhance recently emerging MD acceleration techniques.

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 , AA5.1
Copyright
Copyright © Materials Research Society 2001

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