Efficient pseudospectral methods for density functional calculations

Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head-Gordan J-engine analytic integ ral evaluation. The details of the methodology are discussed and performanc e evaluations presented for larger molecules within the context of DFT ener gy and gradient calculations. (C) 2000 American Institute of Physics. [S002 1-9606(00)01415-X].