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

DOI10.1007/s11075-009-9326-8zbMath1190.65032MaRDI QIDQ970592

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

zbMATH Keywords

convergence; numerical integration; numerical examples; extrapolation methods; oscillatory integrals; Slevinsky-Safouhi formulae; molecular electronic structure calculation; molecular multi-center integrals; spherical Bessel integrals

Mathematics Subject Classification ID

65D20: Computation of special functions and constants, construction of tables

33E20: Other functions defined by series and integrals

65D32: Numerical quadrature and cubature formulas

81V55: Molecular physics

33F05: Numerical approximation and evaluation of special functions

Related Items

Index dependence of Bessel integral moments, On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions

Uses Software

• Maple
• CHA

Cites Work

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• Computation of infinite integrals involving Bessel functions of arbitrary order by the \(\overline{D}\)-transformation
• New formulae for higher order derivatives and applications
• Numerical treatment of a twisted tail using extrapolation methods
• The numerical evaluation of a challenging integral
• An algorithm for a special case of a generalization of the Richardson extrapolation process
• Two new classes of nonlinear transformations for accelerating the convergence of infinite integrals and series
• Extrapolation methods theory and practice
• A convergent renormalized strong coupling perturbation expansion for the ground state energy of the quartic, sextic, and octic anharmonic oscillator
• Fast evaluation of Gaunt coefficients: Recursive approach
• A rational approximant for the digamma function
• Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers.
• Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions
• Extrapolation algorithms for filtering series of functions, and treating the Gibbs phenomenon
• Extrapolation methods for PageRank computations
• The properties of sine, spherical Bessel and reduced Bessel functions for improving convergence of semi-infinite very oscillatory integrals: the evaluation of three-centre nuclear attraction integrals overBfunctions
• On the eigenfunctions of many-particle systems in quantum mechanics
• The PageRank Vector: Properties, Computation, Approximation, and Acceleration
• Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
• Rational extrapolation for the PageRank vector
• Weakly convergent expansions of a plane wave and their use in Fourier integrals
• New representations for the spherical tensor gradient and the spherical delta function
• Some Properties of a Generalization of the Richardson Extrapolation Process
• Extrapolation Methods for Oscillatory Infinite Integrals
• A New Method for Approximating Improper Integrals
• Generating Functions for Spherical Harmonics Part I: Three-Dimensional Harmonics
• The three-dimensional convolution of reduced Bessel functions and other functions of physical interest
• The summation of the ordinary and renormalized perturbation series for the ground state energy of the quartic, sextic, and octic anharmonic oscillators using nonlinear sequence transformations
• Analytic Atomic Wave Functions
• Practical Extrapolation Methods
• An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions
• Multicentre two-electron Coulomb and exchange integrals over Slater functions evaluated using a generalized algorithm based on nonlinear transformations
• A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions
• The SIAM 100-Digit Challenge
• Development of non-linear transformations for improving convergence of sequences
• Two-Center Expansion for the Powers of the Distance Between Two Points
• Expansions in Spherical Harmonics. IV. Integral Form of the Radial Dependence
• Upon A Second Confluent Form of the Ɛ-Algorithm
• Generalization of Laplace's Expansion to Arbitrary Powers and Functions of the Distance between Two Points
• Three-Dimensional Addition Theorem for Arbitrary Functions Involving Expansions in Spherical Harmonics
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
• Electronic wave functions II. A calculation for the ground state of the beryllium atom
• Integrals Occurring in Problems of Molecular Structure
• CHA