A parallel eigensolver using contour integration for generalized eigenvalue problems in molecular simulation
نویسندگان
چکیده
In this paper, we consider a parallel method for computing interior eigenvalues and corresponding eigenvectors of generalized eigenvalue problems which arise from molecular orbital computation of biochemistry applications. Matrices in such applications are sparse but often have relatively large number of nonzero elements, and we may require some eigenpairs in a specific part of the spectrum. We use a contour integration to construct a desired subspace. Some properties of the subspace obtained by numerical integration are discussed, and then a parallel implementation is presented. We report the numerical aspects and parallel performance of our method with matrices derived from molecular orbital computation.
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