Gaussian-like quadrature rules for quantum mechanical calculations

Quadrature rules for the evaluation of matrix elements relevant for one-dimensional quantum mechanical problems are developed and tested. Nodes and weights are determined from a related problem and the general transformation between localized and delocalized basis representations is discussed.

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Bibliographic Details
Published in:The Journal of chemical physics 1989-10, Vol.91 (8), p.4793-4799
Main Authors: LINDERBERG, J, OHRN, Y, PADKJÆR, S. B
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Description
Summary:Quadrature rules for the evaluation of matrix elements relevant for one-dimensional quantum mechanical problems are developed and tested. Nodes and weights are determined from a related problem and the general transformation between localized and delocalized basis representations is discussed.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.456717