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ID 14120
JaLCDOI
Sort Key
6
フルテキストURL
著者
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
抄録
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.
出版物タイトル
Memoirs of the Faculty of Engineering, Okayama University
発行日
2006-01
40巻
1号
出版者
Faculty of Engineering, Okayama University
出版者(別表記)
岡山大学工学部
開始ページ
36
終了ページ
39
ISSN
0475-0071
NCID
AA10699856
資料タイプ
紀要論文
OAI-PMH Set
岡山大学
言語
English
論文のバージョン
publisher
NAID
Eprints Journal Name
mfe