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Calculation of highly excited vibrational states using a Richardson-Leja-Davidson scheme
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 8, 084105- p.Article in journal (Refereed) Published
Abstract [en]

An efficient computational scheme for calculating highly excited vibrational eigenstates is proposed, combining a Richardson-Leja spectral filter with a novel version of the Davidson method [J. Comput. Phys. 17, 87 (1975)]. Highly excited eigenstates of the Rb-2 and H2O molecules are computed to test and verify the method. On the average less than 2.5 outer recursions per eigenstate are needed. For each outer Davidson recursion, less than 20 inner filter recursions per eigenstate are needed on the average.

Place, publisher, year, edition, pages
2007. Vol. 126, no 8, 084105- p.
Keyword [en]
vibrational states, rubidium, hydrogen compounds, iterative methods
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-110267DOI: 10.1063/1.2646409ISI: 000244530900006PubMedID: 17343438OAI: oai:DiVA.org:uu-110267DiVA: diva2:275657
Available from: 2009-11-06 Created: 2009-11-06 Last updated: 2011-02-10Bibliographically approved

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