Large scale simulations for carbon nanotubes

Syogo Tejima, Noejung Park, Yoshiyuki Miyamoto, Kazuo Minami, Mikio Iizuka, Hisashi Nakamura, David Tomanek, Morinobu Endo, Eiji Osawa, Atushi Oshiyama, Yasumasa Kanada, Susumu Saito, Riichiro Saito, Hisanori Shinohara, David Tomanek, Tsuneo Hirano, Shigeo Maruyama, Kazuyuki Watanabe, Takahisa Ohno, Mari OhfutiHisashi Nakamura

研究成果: Conference contribution

1 被引用数 (Scopus)

抄録

Computational approaches have brought powerful new techniques to understand chemical reactions and material physics as well as experimental and theoretical methods, and they are playing a crucial role in nano technology. Growth in applications of codes enabled us to show the properties of molecular and atoms interacting with surrounding complex environment and new material finding. We developed Molecular modeling codes based on tight binding (TB) approach, conventional density functional method (DFT) and time-dependent DFT. These codes have used for many phenomena as the need arose. As for nano material design, we have challenged large scale simulations up to ten thousand atoms without the spatial symmetry and homogeneous condition. The TB method is suitable for treatment of a large number of atoms. Thus at first we concentrated on the TB code for optimizations. The Carbon-Recursive-Technique-Molecular-Dynamics (CRTBD) is a tight binding software specialized for Carbon systems with Order-N scaling. Through efficient optimization by the parallelization and vectorization on the Earth Simulator, we achieved the performance of 7.1 Tera Flopes on 435 nodes (3480 processors) in the simulation of thermal conductivity of carbon nanotube with 48600 atoms. Earth Simulator could give a possibility of large-scale realistic simulations in finding and creating novel nano materials.

本文言語English
ホスト出版物のタイトルProceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004
出版社IEEE Computer Society
ページ502-509
ページ数8
ISBN(印刷版)076952138X, 9780769521381
DOI
出版ステータスPublished - 2004
外部発表はい
イベントProceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004 - Tokyo, Japan
継続期間: 2004 7 202004 7 22

出版物シリーズ

名前Proceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004

Other

OtherProceedings - Seventh International Conference on High Performance Computing and Grid in Asia Pacific Region, HPCAsia 2004
国/地域Japan
CityTokyo
Period04/7/2004/7/22

ASJC Scopus subject areas

  • 工学(全般)

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