Exact Kohn-Sham potential of strongly correlated finite systems

Details Exact Kohn-Sham potential of strongly correlated finite systems Exact Kohn-Sham potential of strongly correlated finite systems

2009-08-05

arxiv.org/abs/0908.0710v1

Journal of Chemical Physics 131, 224105 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

17 pages, 3 figures, submitted to JCP

Scientific paper

10.1063/1.3271392

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem has led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for this potential at the dissociation limit and show that the numerical calculations for a one-dimensional two electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e. independent of the details of the system.

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