Bessel, sine and cosine functions and extrapolation methods for computing molecular multi-center integrals

DOI10.1007/S11075-009-9326-8zbMATH Open1190.65032OpenAlexW2007669205MaRDI QIDQ970592FDOQ970592

Authors: Hassan Safouhi 

Publication date: 19 May 2010

Published in: Numerical Algorithms (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s11075-009-9326-8

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zbMATH Keywords

convergencenumerical examplesnumerical integrationoscillatory integralsextrapolation methodsSlevinsky-Safouhi formulaemolecular electronic structure calculationmolecular multi-center integralsspherical Bessel integrals

Mathematics Subject Classification ID

Computation of special functions and constants, construction of tables (65D20) Numerical quadrature and cubature formulas (65D32) Other functions defined by series and integrals (33E20) Molecular physics (81V55) Numerical approximation and evaluation of special functions (33F05)

Cites Work

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• An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions
• 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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Cited In (12)

• Title not available (Why is that?)
• Index dependence of Bessel integral moments
• A multi-center quadrature scheme for the molecular continuum
• Fast evaluation of molecular auxiliary functions \(A_{\alpha }\) and \(B_{n}\) by analytical relations
• On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions
• Symbolic programming language in molecular multicenter integral problem
• A new Gauss quadrature for multicentre integrals over STOs in the Gaussian integral transform approach
• Compact formulae for three-center nuclear attraction integrals over exponential type functions
• Mathscape and molecular integrals
• A complexity analysis of the Gauss–Bessel quadrature as applied to the evaluation of multi-centre integrals over STFs
• Analytical and numerical treatment of spherical Bessel integrals and application
• The properties of sine, spherical Bessel and reduced Bessel function for improving convergence of semi-infinite very oscillatory integrals: The evaluation of three-centre nuclear attraction integrals over \(B\) functions

Uses Software

• Maple
• CHA

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