A Multidimensional Discrete Variable Representation Basis Obtained by Simultaneous Diagonalization

Author

Richard Dawes, Missouri University of Science and TechnologyFollow
Tucker Carrington Jr.

Abstract

A multidimensional discrete variable representation basis obtained by simultaneous diagonalization was proposed. the DVR spanned the same space as a contracted basis, but the matrix representations of the coordinates were diagonal. the DVR basis functions were chosen to achieve maximal diagonality of coordinate matrices. the accuracy of the DVR was also assessed by applying it to model four dimensional problems.

Recommended Citation

R. Dawes and T. Carrington, "A Multidimensional Discrete Variable Representation Basis Obtained by Simultaneous Diagonalization," Journal of Chemical Physics, vol. 121, no. 2, pp. 726 - 736, American Institute of Physics (AIP), Jan 2004.

The definitive version is available at https://doi.org/10.1063/1.1758941

Department(s)

Chemistry

Keywords and Phrases

Computational methods; Eigenvalues and eigenfunctions; Hamiltonians; Iterative methods; Kinetic energy; Matrix algebra; Molecular vibrations; Potential energy; Rate constants; Vectors, Discrete variable representation (DVR); Qyantum dynamics; Variational basis representation (VBR); Wave functions, Quantum theory

International Standard Serial Number (ISSN)

0021-9606

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2004, American Institute of Physics (AIP), All rights reserved.

Publication Date

01 Jan 2004