Optimal spectral filtering in a finite subspace: A Lanczos-based implementation

Smith, S. C., Yu, H. G., Leforestier, C. and Rayez, J. C. (1999) Optimal spectral filtering in a finite subspace: A Lanczos-based implementation. Physical Chemistry, Chemical Physics, 1 6: 1311-1316. doi:10.1039/a808450e

Author Smith, S. C.
Yu, H. G.
Leforestier, C.
Rayez, J. C.
Title Optimal spectral filtering in a finite subspace: A Lanczos-based implementation
Journal name Physical Chemistry, Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 1999-01-01
Sub-type Article (original research)
DOI 10.1039/a808450e
Volume 1
Issue 6
Start page 1311
End page 1316
Total pages 6
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Collection year 1999
Language eng
Abstract A new method is presented to achieve optimal spectral filtering within a finite Lanczos subspace, based on a criterion of minimising the error-norm about the designated reference filtering energy. The implementation of this approach is shown to be easily achieved by a straightforward extension of the minimum residual algorithm of Paige and Saunders [SIAM J. Numer. Anal., 1975, 12, 617]. The convergence properties of the present optimal filtering (OF) approach are compared with other direct filtering methods and also diagonalization-based methods (Lanczos and filter diagonalization) using the benchmark HO2 Hamiltonian as a test case. The OF method displays superior convergence properties to all of the other methods tested.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Quantum-mechanical Calculation
Absorbing Boundary-conditions
Minimal Residual Algorithm
Discrete Variable Representation
Recursion Polynomial Expansion
Wave-packet Calculations
Long Propagation Times
Reactive Scattering
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 17 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 17 times in Scopus Article | Citations
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Created: Wed, 11 Jun 2008, 00:29:41 EST