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Reduced-order modeling, error estimation, and the role of the start-vector: The recursive residue generation method revisited
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 41, 10263-10268 p.Article in journal (Refereed) Published
Abstract [en]

The recursive residue generation method (RRGM) [Wyatt, R. E. Adv. Chem. Phys. 1989, 73, 231] is rederived using the formalism of reduced-order modeling [Bai, Z. Appl. Numerical Math. 2002, 43, 9]. A stopping criteria for the RRGM recursions is proposed, on the basis of an expression for an upper bound to the absolute error [B ai, Z.; Ye, Q. Electron. Trans. Numerical Anal. 1998, 7, 1]. It is further pointed out that, in general, the start-vector has a negligible effect on the convergence of the RRGM.

Place, publisher, year, edition, pages
2007. Vol. 111, no 41, 10263-10268 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-110266DOI: 10.1021/jp072647cISI: 000250142200012OAI: oai:DiVA.org:uu-110266DiVA: diva2:275655
Available from: 2009-11-06 Created: 2009-11-06 Last updated: 2011-01-20Bibliographically approved

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