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ID 19674
JaLCDOI
Sort Key
10
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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.
Publication Title
Memoirs of the Faculty of Engineering, Okayama University
Published Date
1999-04-27
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
OAI-PMH Set
岡山大学
language
英語
File Version
publisher
NAID
Eprints Journal Name
mfe