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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/10119/10833
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| タイトル: | Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions |
| 著者: | Ozaki, Taisuke |
| キーワード: | density-functional theory
localized basis functions
cohesive energy calculations |
| 発行日: | 2010-08-20 |
| 出版者: | American Physical Society |
| 誌名: | Physical Review B |
| 巻: | 82 |
| 号: | 7 |
| 開始ページ: | 075131-1 |
| 終了ページ: | 075131-17 |
| DOI: | 10.1103/PhysRevB.82.075131 |
| 抄録: | An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density-functional theory using localized basis functions, which directly computes selected elements of the density matrix by a contour integration of the Green’s function evaluated with a nested dissection approach for resultant sparse matrices. The computational effort of the method scales as O[N(log_2 N)^2], O(N^2), and O(N^<7/3>) for one-, two-, and three-dimensional systems, respectively, where N is the number of basis functions. Unlike O(N) methods developed so far the approach is a numerically exact alternative to conventional O(N^3) diagonalization schemes in spite of the low-order scaling, and can be applicable to not only insulating but also metallic systems in a single framework. It is also demonstrated that the well separated data structure is suitable for the massively parallel computation, which enables us to extend the applicability of density-functional calculations for large-scale systems together with the low-order scaling. |
| Rights: | Taisuke Ozaki, Physical Review B, 82(7), 2010, 075131. Copyright 2010 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.82.075131 |
| URI: | http://hdl.handle.net/10119/10833 |
| 資料タイプ: | publisher |
| 出現コレクション: | z10-10-1. 雑誌掲載論文 (Journal Articles)
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このアイテムのファイル:
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| 16294.pdf | | 692Kb | Adobe PDF | 見る/開く |
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