A PARALLEL EIGENSOLVER USING CONTOUR INTEGRATION FOR GENERALIZED EIGENVALUE PROBLEMS IN MOLECULAR SIMULATION

被引：4

作者：

Sakurai, Tetsuya ^{[1
]}

Tadano, Hiroto ^{[1
]}

Ikegami, Tsutomu ^{[2
]}

Nagashima, Umpei ^{[2
]}

机构：

[1] Univ Tsukuba, Dept Comp Sci, Tsukuba, Ibaraki 3058573, Japan

[2] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058568, Japan

来源：

TAIWANESE JOURNAL OF MATHEMATICS | 2010年 / 14卷 / 3A期

基金：

日本科学技术振兴机构;

关键词：

Interior eigenvalue problems; Contour integration; Rayleigh-Ritz procedure; Biochemistry application; ORBITAL METHOD;

D O I：

10.11650/twjm/1500405871

中图分类号：

O1 [数学];

学科分类号：

0701 ; 070101 ;

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 a parallel implementation is then presented. We report the numerical aspects and parallel performance of the proposed method with matrices derived from molecular orbital computation.

引用

页码：855 / 867

页数：13

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