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Large matrix diagonalization, comparison of various algorithms and a new proposal

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
227
Identifiers
DOI: 10.1016/0009-2614(94)00796-9
Disciplines
  • Computer Science

Abstract

Abstract We compare various algorithms for large matrix diagonalization, namely the Davidson and Olsen—Davidson algorithms, and a Lanczos-like one, as well as a new method introduced here. The numerical tests are performed with the help of a model involving a vibronic Hamiltonian and a bath. For various cases, it is shown that the convergence of the Davidson and Olsen—Davidson methods is sensitive to the adequacy of the trial vector. The new method presents convergence properties similar to the Davidson and Olsen—Davidson methods in their most favorable case, but these convergence properties are not destroyed by a poor guess of the trial vector.

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