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Memoirs of the Faculty of Engineering, Okayama University 40巻 1号
2006-01 発行

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

内田 厚 Graduate School of Natural Science and Technology, Okayama University
東辻 千枝子 Graduate School of Natural Science and Technology, Okayama University
鶴田 健二 Graduate School of Natural Science and Technology, Okayama University ORCID Kaken ID publons researchmap
東辻 浩夫 Graduate School of Natural Science and Technology, Okayama University
Publication Date
2006-01
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 functional based 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.
ISSN
0475-0071
NCID
AA10699856
NAID