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In the distributed nucleus approximation we represent the singular nucleus assmeared over a smallportion of a Cartesian grid. Delocalizing the nucleusallows us to solve the Poisson equation for theoverall electrostatic potentialusing a linear scaling multigrid algorithm.This work is done in the context ofminimizing the Kohn-Sham energy functionaldirectly in real space with amultiscale approach. The efficacy of the approximation is illustratedbylocating the ground state density of simple one electron atoms andmoleculesand more complicated multiorbital systems.Comment: Submitted to JCP (July 1, 1995 Issue), latex, 27pages, 2figure

Application of a distributed nucleus approximation in grid based minimization of the Kohn–Sham energy functional