ID | 14120 |
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Sort Key | 6
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FullText URL | |
Author |
Uchida, Atsushi
Totsuji, Chieko
Totsuji, Hiroo
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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.
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Publication Title |
Memoirs of the Faculty of Engineering, Okayama University
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Published Date | 2006-01
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Volume | volume40
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Issue | issue1
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Publisher | Faculty of Engineering, Okayama University
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Publisher Alternative | 岡山大学工学部
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Start Page | 36
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End Page | 39
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ISSN | 0475-0071
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NCID | AA10699856
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Content Type |
Departmental Bulletin Paper
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OAI-PMH Set |
岡山大学
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language |
English
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File Version | publisher
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NAID | |
Eprints Journal Name | mfe
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