Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional
arXiv:chem-ph/9504003 · doi:10.1063/1.469636
Abstract
In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a linear scaling multigrid algorithm.This work is done in the context of minimizing the Kohn-Sham energy functionaldirectly in real space with a multiscale approach. The efficacy of the approximation is illustrated bylocating the ground state density of simple one electron atoms and moleculesand more complicated multiorbital systems.
Submitted to JCP (July 1, 1995 Issue), latex, 27pages, 2figures
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