このエントリーをはてなブックマークに追加
ID 19674
Eprint ID
19674
FullText URL
Author
Totsuji, Hiroo
Totsuji, Chieko
Abstract
A parallel tight-binding molecular dynamics with an order-N [O(N))] algorithm is implemented to perform large-scale simulation of nanostructured materials. The algorithm is based on the Fermi-operator expansion of an electronic energy and force, and we present its basic formalisms. Accuracy necessary for molecular-dynamics simulations can be obtained by a proper truncation in the expansion. Parallel efficiency on a parallel PC cluster shows nearly ideal scaling behavior with respect to the number of processors. Applicability of the method to a silicon-carbide system is examined.
Published Date
1999-04-27
Publication Title
Memoirs of the Faculty of Engineering, Okayama University
Publication Title Alternative
岡山大学工学部紀要
Volume
volume33
Issue
issue2
Publisher
Faculty of Engineering, Okayama University
Publisher Alternative
岡山大学工学部
Start Page
71
End Page
77
ISSN
0475-0071
NCID
AA10699856
Content Type
Departmental Bulletin Paper
language
英語
File Version
publisher
Refereed
False
Eprints Journal Name
mfe