A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions
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Publication:4468617
DOI10.1088/0305-4470/36/44/007zbMath1041.81615OpenAlexW2065557131MaRDI QIDQ4468617
Publication date: 10 June 2004
Published in: Journal of Physics A: Mathematical and General (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1088/0305-4470/36/44/007
Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Molecular physics (81V55)
Related Items (8)
Use of Filter-Steinborn \(B\) and Guseinov \({Q_{ns}^q}\) auxiliary functions in evaluation of two-center overlap integrals over Slater type orbitals ⋮ Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin \(\alpha \)-radial function and Guseinov's two-center charge density expansion formulae ⋮ A comparative study of numerical steepest descent, extrapolation, and sequence transformation methods in computing semi-infinite integrals ⋮ Numerical treatment of a twisted tail using extrapolation methods ⋮ Bessel, sine and cosine functions and extrapolation methods for computing molecular multi-center integrals ⋮ The Fourier transform method and the \(S\overline D\) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals ⋮ New formulae for higher order derivatives and applications ⋮ Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions
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