Efficient evaluation of Coulomb integrals: the nonlinearD- and -transformations

DOI10.1088/0305-4470/31/44/018MaRDI QIDQ3836092zbMATH OpenOpenAlexFDO

Authors Hassan Safouhi, Philip E. Hoggan

Publication date 6 December 1999

Published in Journal of Physics A: Mathematical and General (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1088/0305-4470/31/44/018

Mathematics Subject Classification ID

Algorithms for approximation of functions (65D15) Molecular physics (81V55)

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Cited in

(11)

• Convergence properties of theS  transformation and a fast and accurate numerical evaluation of molecular integrals
• Improving the convergence and estimating the accuracy of summation approximants of 1/D expansions for Coulombic systems
• Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method
• Efficient and rapid evaluation of three-center two electron Coulomb and hybrid integrals using nonlinear transformations.
• Numerical treatment of a twisted tail using extrapolation methods
• Efficient evaluation of the matrix elements of the Coulomb potential between plane waves and Gaussians
• Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions
• New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation
• The Fourier transform method and the \(S\overline D\) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals
• Nonlinear transformations for rapid and efficient evaluation of multicenter bielectronic integrals over B functions
• The \(HD\) and \(H\bar D\) methods for accelerating the convergence of three-center nuclear attraction and four-center two-electron Coulomb integrals over \(B\) functions and their convergence properties

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