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A band-Lanczos method for computing matrix elements of a resolvent (1989)

Meyer, H.-D. ; Pal, S.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 91 (1989), S. 6195-6204

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The band-Lanczos algorithm is used to compute a few matrix elements of a resolvent, i.e., to compute 〈ψk||(ω−H)−1||ψl〉. Here H denotes a Hermitian matrix of large dimension. It is shown that the proposed method which is based on the band-Lanczos algorithm is more efficient than a method based on simple-Lanczos algorithm, e.g., than the residue algebra method. The performance of the Lanczos algorithm (both simple and band) for evaluating resolvents or other functions of H is discussed in some detail.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.457438

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