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Accelerating Atomistic Simulations of Defect Dynamics: Hyperdynamics, Parallel Replica Dynamics, and Temperature-Accelerated Dynamics

Published online by Cambridge University Press:  10 February 2011

Arthur F. Voter  and
Mads R. Sørensen
Arthur F. Voter
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
Mads R. Sørensen
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

Obtaining a good atomistic description of diffusion dynamics in materials remains a daunting task due to the time-scale limitations of the molecular dynamics method. We discuss new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. Two of these methods (hyperdynamics and parallel replica dynamics) have been presented previously, and are briefly reviewed here. The third, temperature-accelerated dynamics (TAD), is presented in detail. In TAD, the system temperature is raised to stimulate more rapid escape out of each potential basin, but attempted transitions are filtered to allow only those that would have occurred at the normal temperature. The characteristics of the methods are compared.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 427
Copyright
Copyright © Materials Research Society 1999

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