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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 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.
Journal
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- Memoirs of the Faculty of Engineering, Okayama University
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Memoirs of the Faculty of Engineering, Okayama University 40 (1), 36-39, 2006-01
Faculty of Engineering, Okayama University
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Details 詳細情報について
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- CRID
- 1390572174548638336
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- NII Article ID
- 120002308517
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- NII Book ID
- AA10699856
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- ISSN
- 04750071
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- DOI
- 10.18926/14120
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- Text Lang
- en
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- Data Source
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- JaLC
- IRDB
- CiNii Articles