Fourier Transform-Based Computation of Two-Electron Four-Center Coulomb Repulsion Integrals

DOI10.48550/arXiv.2610.12608MaRDI QIDQ7395248arXivFDO

Authors Lior Silberman, Chen Greif, William Chen, Ury Segal

Publication date 8 October 2026

Published in arXiv

Tldr We present a Fourier-based method for evaluating two-electron four-center Coulomb repulsion integrals over Slater-type orbitals, which accelerates evaluation by exploiting symmetry and caching spherical Fourier-Bessel coefficients. This results in an efficient computation with low memory requirements.

Full work available at URL https://doi.org/10.48550/arXiv.2610.12608

Mathematics Subject Classification ID

Applications to the sciences (65Z05)

arXiv classification

math.NAphysics.chem-phphysics.comp-ph

Cites work

• Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
• Extremely compact formulas for the Fourier transform of a product of two-centre Slater-type orbitals
• Multicentre two-electron Coulomb and exchange integrals over Slater functions evaluated using a generalized algorithm based on nonlinear transformations
• The self consistent field and the structure of atoms.

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