Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional

Details Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional

1995-04-24

arxiv.org/abs/chem-ph/9504003v2

Physics

Chemical Physics

Submitted to JCP (July 1, 1995 Issue), latex, 27pages, 2figures

Scientific paper

10.1063/1.469636

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.

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