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molecular-integrals

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mehdihbgi3 / Quantum-Chemistry-Nufft-ERI

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Implementation of two-electron repulsion integrals (ERIs) via Non-Uniform Fast Fourier Transform on adaptive Becke grids, Cartesian GTOs (s/p/d), FINUFFT Type-3, relative error 4.54e-6 vs 10% for uniform FFT, 23000x accuracy improvement with 114x fewer grid points, validated against Boys function.

python density-functional-theory computational-chemistry scientific-computing scipy quantum-chemistry quadrature hartree-fock electronic-structure fourier-transform nufft basis-functions molecular-integrals gaussian-type-orbitals coulomb-integral finufft two-electron-integrals becke-grid boys-function umerical-integration
  • Updated Mar 22, 2026
  • Python

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