Abstract
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.
Citation
Tetsuya Sakurai. Hiroto Tadano. Tsutomu Ikegami. Umpei Nagashima. "A PARALLEL EIGENSOLVER USING CONTOUR INTEGRATION FOR GENERALIZED EIGENVALUE PROBLEMS IN MOLECULAR SIMULATION." Taiwanese J. Math. 14 (3A) 855 - 867, 2010. https://doi.org/10.11650/twjm/1500405871
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