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physics.chem-ph2014★ 1 cited
Fast construction of the exchange operator in an atom-centered basis with concentric atomic density fitting
David S. Hollman, Henry F. Schaefer, Edward F. Valeev
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance de…
physics.chem-ph2014★ 22 cited
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions
David S. Hollman, Henry F. Schaefer, Edward F. Valeev
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schw…