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Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential

Multipole expansion is a powerful technique used in many-body physics to solve dynamical problems involving correlated interactions between constituent particles. The Laplace multipole expansion series of the Coulomb potential is well established in literature. We compare its convergence with our re...

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Autores principales: Jobunga, E. O., Wandera, C. O., Okeyo, O. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10520080/
https://www.ncbi.nlm.nih.gov/pubmed/37749130
http://dx.doi.org/10.1038/s41598-023-42724-8
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author Jobunga, E. O.
Wandera, C. O.
Okeyo, O. S.
author_facet Jobunga, E. O.
Wandera, C. O.
Okeyo, O. S.
author_sort Jobunga, E. O.
collection PubMed
description Multipole expansion is a powerful technique used in many-body physics to solve dynamical problems involving correlated interactions between constituent particles. The Laplace multipole expansion series of the Coulomb potential is well established in literature. We compare its convergence with our recently developed perturbative and analytical alternative multipole expansion series of the Coulomb potential. In our working, we confirm that the Laplace and the analytical alternative multipole expansion series are equivalent as expected. In terms of performance, the perturbative alternative multipole expansion series underapproximate the expected results to some extent while the Laplace and the analytical alternative multipole expansion series yield results which are relatively accurate but oscillatory in nature even with a higher number of angular momentum terms employed. As a practical example, we have evaluated the Slater double integrals for two-electron systems using the multipole expansion techniques and a mean field approximation. The estimated results show that only spherical interactions are dominant while the higher-order interactions are negligible. To highlight the discrepancy in the application of each of the formulations of the multipole expansion series for the electron-electron interaction potential, an estimation of the non-relativistic groundstate energies of some helium-like systems, evaluated using the spherical approximation of the multipole potential, is provided. Our findings are likely to be useful in the treatment of the Coulomb potential in electronic structure calculations as well as in celestial mechanics.
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spelling pubmed-105200802023-09-27 Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential Jobunga, E. O. Wandera, C. O. Okeyo, O. S. Sci Rep Article Multipole expansion is a powerful technique used in many-body physics to solve dynamical problems involving correlated interactions between constituent particles. The Laplace multipole expansion series of the Coulomb potential is well established in literature. We compare its convergence with our recently developed perturbative and analytical alternative multipole expansion series of the Coulomb potential. In our working, we confirm that the Laplace and the analytical alternative multipole expansion series are equivalent as expected. In terms of performance, the perturbative alternative multipole expansion series underapproximate the expected results to some extent while the Laplace and the analytical alternative multipole expansion series yield results which are relatively accurate but oscillatory in nature even with a higher number of angular momentum terms employed. As a practical example, we have evaluated the Slater double integrals for two-electron systems using the multipole expansion techniques and a mean field approximation. The estimated results show that only spherical interactions are dominant while the higher-order interactions are negligible. To highlight the discrepancy in the application of each of the formulations of the multipole expansion series for the electron-electron interaction potential, an estimation of the non-relativistic groundstate energies of some helium-like systems, evaluated using the spherical approximation of the multipole potential, is provided. Our findings are likely to be useful in the treatment of the Coulomb potential in electronic structure calculations as well as in celestial mechanics. Nature Publishing Group UK 2023-09-25 /pmc/articles/PMC10520080/ /pubmed/37749130 http://dx.doi.org/10.1038/s41598-023-42724-8 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Jobunga, E. O.
Wandera, C. O.
Okeyo, O. S.
Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential
title Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential
title_full Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential
title_fullStr Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential
title_full_unstemmed Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential
title_short Convergence of the Laplace and the alternative multipole expansion approximation series for the Coulomb potential
title_sort convergence of the laplace and the alternative multipole expansion approximation series for the coulomb potential
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10520080/
https://www.ncbi.nlm.nih.gov/pubmed/37749130
http://dx.doi.org/10.1038/s41598-023-42724-8
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