Algebraic Variational Methods in Scattering Theory

Truhlar, Donald G.; Abdallah, J.; Smith, Richard L.

doi:10.1002/9780470143773.ch4

Cited by 36 publications

(1 citation statement)

References 234 publications

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“…Unlike bound-state problems, where an upper bound to the energy can be obtained and systematically lowered by varying the basis set, variational approaches to scattering determine a certain quantity, here the S-matrix, such that it is stationary with respect to variations in the trial wavefunction [25]. Convergence of the S-matrix is checked by adding basis functions and making small changes to nonlinear parameters [12,13] and by checking that the S-matrix is unitary [17].…”

Section: Skvp and Distributed Gaussian Functionsmentioning

confidence: 99%

Gaussian basis functions for highly oscillatory scattering wavefunctions

Mant

Law

2018

J. Phys. B: At. Mol. Opt. Phys.

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We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom-hydrogen atom scattering and antihydrogen atom-hydrogen atom scattering.

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