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