頁籤選單縮合
題 名 | A Parallel Eigensolver Using Contour Integration for Generalized Eigenvalue Problems in Molecular Simulation |
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作 者 | Sakurai, Tetsuya; Tadano, Hiroto; Ikegami, Tsutomu; Nagashima, Umpei; | 書刊名 | Taiwanese Journal of Mathematics |
卷 期 | 14:3A 2010.06[民99.06] |
頁 次 | 頁855-867 |
分類號 | 314.16 |
關鍵詞 | Interior eigenvalue problems; Contour integration; Rayleigh-ritz procedure; Biochemistry application; |
語 文 | 英文(English) |
英文摘要 | In the present paper, we consider a parallel method for computing interior eigenvalues and corresponding eigenvectors of generalized eigenvalue problems arisen from molecular orbital computation in biochemistry applications. Matrices in such applications are sparse but often have a relatively large number of nonzero elements, and we may require some eigenpairs in a specific part of the spectrum. We use contour integration to construct a desired subspace. Properties of the subspace obtained by numerical integration are discussed, and aparallel implementation is then presented. Wereport the numerical aspects and parallel performance of the proposed method with matrices derived from molecular orbital computation. |
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