화학공학소재연구정보센터
Journal of Chemical Physics, Vol.112, No.23, 10131-10141, 2000
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 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.