A generalized fast multipole approach for Hartree—Fock and density functional computations

The fast multipole method (FMM) and the cell multipole method (CMM) compute charge—charge interactions in a system of N particles with O(N) scaling. We propose an approach for incorporating CMM or FMM into Hartree—Fock (HF) and density functional theory (DFT) calculations. We show how the rate limiting computation of the Coulomb term in HF and DFT can be efficiently carried out using a generalized fast multipole algorithm applicable to higher-order point multipoles.