Stochastic-Dierence-Equation Method for Long Time-scaleMolecular Dynamics Simulations

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Abstract

We present a Stochastic-Difference-Equation (SDE) approach to long time-scale molecular dynamics (MD) simulations, which are required for nanosecond-scale phenomena. In this method, the MD trajectory in a fixed time period is obtained as a stationary solution of an action functionalbased on an error accumulation of the equation of motion along the path, thus reducing the problem to a boundary-value problem, instead of an initial-value problem in the ordinary MD method. We apply the method to formation processes of Cu thin film via nanocluster deposition onto a substrate.The applicability of the SDE algorithm to the problem and the effects of the choice of SDE parameters on the optimization processes of configuration pathway are examined.

Journal

  • Memoirs of the Faculty of Engineering, Okayama University

    Memoirs of the Faculty of Engineering, Okayama University 40(1), 36-39, 2006-01

    Faculty of Engineering, Okayama University

Codes

  • NII Article ID (NAID)
    120002308517
  • NII NACSIS-CAT ID (NCID)
    AA10699856
  • Text Lang
    ENG
  • Article Type
    departmental bulletin paper
  • ISSN
    0475-0071
  • Data Source
    IR 
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