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ID 19674
Eprint ID
19674
フルテキストURL
著者
鶴田 健二 Department of Electrical and Electronic Engineering
東辻 浩夫 Department of Electrical and Electronic Engineering
東辻 千枝子 Department of Electrical and Electronic Engineering
抄録
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.
発行日
1999-04-27
出版物タイトル
Memoirs of the Faculty of Engineering, Okayama University
出版物タイトル(別表記)
岡山大学工学部紀要
33巻
2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
71
終了ページ
77
ISSN
0475-0071
NCID
AA10699856
資料タイプ
紀要論文
言語
English
OAI-PMH Set
岡山大学
論文のバージョン
publisher
査読
無し
Sort Key
10
Eprints Journal Name
mfe