Efficient pseudospectral methods for density functional calculations

摘要

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 integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. (C) 2000 American Institute of Physics. [S0021-9606(00)01415-X]. [References: 18]