A GENERALIZED FAST MULTIPOLE APPROACH FOR HARTREE-FOCK AND DENSITY-FUNCTIONAL COMPUTATIONS

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