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

Abstract

We present a Fourier-based method for evaluating two-electron four-center Coulomb repulsion integrals over Slater-type orbitals. Spherical Fourier-Bessel coefficients of the convolution factors are precomputed and reused. Since the spherical part of the integral can be evaluated directly, there remains only a one-dimensional quadrature problem in the radial direction. For the ten reference integrals reported here, the largest absolute discrepancy is $1.7\times 10^{-9}$. A preliminary resident-cache benchmark computes approximately $4.2\times 10^5$ unique integrals per second on an NVIDIA V100 at the contraction stage.

9 pages, 1 figure