ID | 19674 |
JaLCDOI | |
Sort Key | 10
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FullText URL | |
Author |
Totsuji, Hiroo
Totsuji, Chieko
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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.
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Publication Title |
Memoirs of the Faculty of Engineering, Okayama University
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Published Date | 1999-04-27
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Volume | volume33
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Issue | issue2
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Publisher | Faculty of Engineering, Okayama University
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Publisher Alternative | 岡山大学工学部
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Start Page | 71
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End Page | 77
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ISSN | 0475-0071
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NCID | AA10699856
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Content Type |
Departmental Bulletin Paper
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OAI-PMH Set |
岡山大学
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language |
English
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File Version | publisher
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NAID | |
Eprints Journal Name | mfe
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