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- W2949123934 abstract "In multiple-scattering methods, overlap integrals of cluster wavefunctions for an interstitial region, which lies inside the Watson sphere and outside all the enclosed ionspheres, are discussed. When the potential inside this interstitial region is taken to be constant, and hence, obeys the Helmholtz equation, the resulting solutions are known to involve Bessel functions. Normalizing the cluster wavefuntions inside this intricate region naturally leads to two-center integrals of various Bessel-type functions. In this article, all of the numerous types of integrals that might arise are exhaustively presented. Analytical expressions that are suitable for efficient computation of the overlap integrals are worked out by employing known addition theorems for the Bessel functions. These integrals require careful attention as they otherwise lead to an artificial singularity that may not cancel." @default.
- W2949123934 created "2019-06-27" @default.
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- W2949123934 date "2019-01-01" @default.
- W2949123934 modified "2023-10-14" @default.
- W2949123934 title "Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation" @default.
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- W2949123934 doi "https://doi.org/10.1016/bs.aiq.2019.04.005" @default.
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