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    Öğe
    Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms
    (Elsevier Academic Press Inc, 2016) Akdemir, Selda; Yukcu, Niyazi; Oztekin, Emin
    In this paper, for one-and two-center one-electron integrals between irregular solid harmonics (ISHs) and Slater-type orbitals (STOs) with same screening parameters distinct analytical formulas are obtained. First, an expression is derived in terms of ISHs and STOs using a Fourier transform method and Taylor expansion. The second expression is written by taking the two-center overlap integrals over STOs with the different screening parameters to a limit. Numerical calculations of these two formulae have been performed for chosen quantum numbers. Finally, the two-center basic nuclear attraction integrals have been calculated as a special case of these integrals between ISHs and STOs. Results obtained have been compared with the literature. This comparison shows a perfect match.
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    Öğe
    Strategies on the evaluation of binomial coefficients for all integers
    (Pleiades Publishing Inc, 2013) Yukcu, Niyazi; Oztekin, Emin
    Binomial coefficients are used in many fields such as computational and applied mathematics, statistics and probability, theoretical physics and chemistry. For accurate numerical results, the correct calculation of these coefficients is very important. We present some new recurrence relationships and numerical methods for the evaluation of binomial coefficients for negative integers. For this purpose, we give some comparisons of the outputs for different computer programming languages in case of negative integers, and also we wrote two new algorithms for computations.