The quantum-mechanical Coulomb propagator in an L2 function representation
Abstract The quantum-mechanical Coulomb propagator is represented in a square-integrable basis of Sturmian functions. Herein, the Stieltjes integral containing the Coulomb spectral function as a weight is evaluated. The Coulomb propagator generally consists of two parts. The sum of the discrete part...
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| Autores principales: | , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/c219527a745f4e418a373e11a2abe5f3 |
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| Sumario: | Abstract The quantum-mechanical Coulomb propagator is represented in a square-integrable basis of Sturmian functions. Herein, the Stieltjes integral containing the Coulomb spectral function as a weight is evaluated. The Coulomb propagator generally consists of two parts. The sum of the discrete part of the spectrum is extrapolated numerically, while three integration procedures are applied to the continuum part of the oscillating integral: the Gauss–Pollaczek quadrature, the Gauss–Legendre quadrature along the real axis, and a transformation into a contour integral in the complex plane with the subsequent Gauss–Legendre quadrature. Using the contour integral, the Coulomb propagator can be calculated very accurately from an L $$^2$$ 2 basis. Using the three-term recursion relation of the Pollaczek polynomials, an effective algorithm is herein presented to reduce the number of integrations. Numerical results are presented and discussed for all procedures. |
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