JaLCDOI 10.18926/14120
フルテキストURL Mem_Fac_Eng_OU_40_1_36.pdf
著者 内田 厚| 東辻 千枝子| 鶴田 健二| 東辻 浩夫|
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
開始ページ 36
終了ページ 39
ISSN 0475-0071
言語 English
論文のバージョン publisher
NAID 120002308517