A Multidimensional Discrete Variable Representation Basis Obtained by Simultaneous Diagonalization
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.
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
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)
Article - Journal
© 2004, American Institute of Physics (AIP), All rights reserved.
01 Jan 2004