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• W1517191290 abstract "We investigate the ecient computation of a few of the lowest eigenvalues of a symmetric eigenvalue problem occurring in quantum dynamical molecular simulations. The large sparse system of order n 3 is highly structured such that its multiplication with a vector costs O(n 3 logn) oating point operations only. We compare a number of eigensolvers: subspace iteration, two variants of the restarted Lanczos algo- rithm, among them ARPACK, the Jacobi-Davidson algorithm and the classical algorithms from LAPACK for full matrices. Some of them are applied with a shift-and-invert spectral transformation. The arising systems of equations are solved by the preconditioned conjugate gradient method for which new ecient ADI-type preconditioners are proposed and analyzed." @default.
• W1517191290 created "2016-06-24" @default.
• W1517191290 creator A5016251142 @default.
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• W1517191290 date "2000-01-01" @default.
• W1517191290 modified "2023-09-27" @default.
• W1517191290 title "A comparison of numerical implementations of the Eigenstate expansion method for quantum molecular dynamics simulations" @default.
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• W1517191290 doi "https://doi.org/10.3929/ethz-a-006653779" @default.
• W1517191290 hasPublicationYear "2000" @default.
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