A quadrature scheme for matrix elements between numerical wavefunctions

DOI10.1016/0021-9991(84)90089-5MaRDI QIDQ1064008zbMATH OpenOpenAlexFDO

Authors Jeremy M. Hutson

Publication date 1984

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/0021-9991(84)90089-5

zbMATH Keywords

Gauss-Hermite quadratureGaussian quadratureinelastic scattering problemsnumerical wavefunctions

Mathematics Subject Classification ID

Approximate quadratures (41A55) Numerical quadrature and cubature formulas (65D32) Quantum scattering theory (81U99)

Review text

A Gaussian-like quadrature scheme for evaluating matrix elements between one-dimensional numerical wavefunctions is developed. The abscissae are the zeroes of a high vibrational wavefunction for the potential curve concerned, and the weights are defined so that integrals over low-order wavefunctions are evaluated exactly. The method gives results sufficiently accurate for most purposes with only a few quadrature points, and is significantly more accurate than Gauss-Hermite quadrature. It should be particularly valuable in reactive and inelastic scattering problems.

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Cites work

• An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields
• scientific article; zbMATH DE number 3133436 (Why is no real title available?)

Cited in

(10)

• A numerical method for evaluating matrix elements of Hermitian operators
• An optimized quadrature scheme for evaluating general higher-order phase integrals
• Vectorized partial wave calculation using a Cauchy-type propagation matrix
• Efficient evaluation of the matrix elements of the Coulomb potential between plane waves and Gaussians
• An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis
• Computational aspects of the continuum quaternionic wave functions for hydrogen
• Numerical determination of bound states without matrix diagonalization
• A new method to derive low-lying \(N\)-dimensional quantum wave functions by quadratures along a single trajectory
• A multi-center quadrature scheme for the molecular continuum
• Effective computation of matrix elements between polynomial basis functions

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