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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/4615
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| タイトル: | Block bond-order potential as a convergent moments-based method |
| 著者: | Ozaki, T.
Aoki, M.
Pettifor, D. G. |
| 発行日: | 2000-03-15 |
| 出版者: | American Physical Society |
| 誌名: | Physical Review B |
| 巻: | 61 |
| 号: | 12 |
| 開始ページ: | 7972 |
| 終了ページ: | 7988 |
| DOI: | 10.1103/PhysRevB.61.7972 |
| 抄録: | The theory of a bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of σ and π bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large-scale simulation of the deformation of a carbon nanotube. |
| Rights: | T. Ozaki, M. Aoki, and D. G. Pettifor, Physical Review B , 61(12), 2000, 7972-7988. Copyright 2000 by the American Physical Society. http://link.aps.org/abstract/PRB/v61/p7972 |
| URI: | http://hdl.handle.net/10119/4615 |
| 資料タイプ: | publisher |
| 出現コレクション: | z4-10-1. 雑誌掲載論文 (Journal Articles)
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| 10183.pdf | | 307Kb | Adobe PDF | 見る/開く |
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