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Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales

Tiwary, Pratyush and van de Walle, Axel (2011) Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales. Physical Review B, 84 (10). Art. No. 100301. ISSN 1098-0121.

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We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The method exploits the rare event nature of the dynamics similar to most current accelerated MD approaches but goes beyond them by providing, without any further computational overhead, (a) rapid thermalization between infrequent events, thereby minimizing spurious correlations, and (b) control over accuracy of time-scale correction, while still providing similar or higher boosts in computational efficiency. We present two applications of the method: (a) Vacancy-mediated diffusion in Fe yields correct diffusivities over a wide range of temperatures and (b) source-controlled plasticity and deformation behavior in Au nanopillars at realistic strain rates (10^4/s and lower), with excellent agreement with previous theoretical predictions and in situ high-resolution transmission electron microscopy observations. The method gives several orders-of-magnitude improvements in computational efficiency relative to standard MD and good scalability with the size of the system.

Item Type:Article
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URLURL TypeDescription
van de Walle, Axel0000-0002-3415-1494
Additional Information:© 2011 American Physical Society. Received 30 August 2011; published 23 September 2011. This research was supported by the US National Science Foundation through TeraGrid resources provided by NCSA under Grant No. DMR050013N, through the US Department of Energy, National Energy Research Initiative for Consortia (NERI-C) Grant No. DE-FG07-07ID14893.
Funding AgencyGrant Number
National Center for Supercomputing Applications (NCSA)DMR050013N
Department of Energy (DOE)UNSPECIFIED
National Energy Research Initiative Consortium (NERI-C)DE-FG07-07ID14893
Issue or Number:10
Classification Code:PACS: 71.15.Pd, 62.25.-g, 02.70.Ns, 87.10.Tf
Record Number:CaltechAUTHORS:20111018-080156796
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Official Citation:Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales Pratyush Tiwary and Axel van de Walle Published 23 September 2011 (4 pages) 100301
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:27265
Deposited By: Ruth Sustaita
Deposited On:18 Oct 2011 15:15
Last Modified:09 Mar 2020 13:19

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