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Use of binomial coefficients in fast and accurate calculation of Löwdin-α radial functions

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Abstract

In the present paper, we introduce a new algorithm for the development of efficient numerical methods for the analytical solution of the Löwdin-α radial function. The final results are expressed through the binomial coefficients, which enable fast and accurate calculation of the Löwdin-α radial function. The comparisons of the obtained results with the literature have shown that the presented approach can be used for the fast calculation of multicenter multielectron integrals over Slater-type orbitals (STOs). The efficiency of the algorithm is discussed and its performance with several examples is demonstrated.

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Authors and Affiliations

  1. Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, Turkey

    B. A. Mamedov & E. Çopuroğlu

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  1. B. A. Mamedov
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  2. E. Çopuroğlu
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Correspondence to B. A. Mamedov.

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Mamedov, B.A., Çopuroğlu, E. Use of binomial coefficients in fast and accurate calculation of Löwdin-α radial functions. J Math Chem 49, 201–207 (2011). https://doi.org/10.1007/s10910-010-9735-x

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  • DOI: https://doi.org/10.1007/s10910-010-9735-x

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