Exact Kohn–Sham potential of strongly correlated finite systems

Journal of Chemical Physics 131, 224105 (2009)

Exact Kohn–Sham potential of strongly correlated finite systems

Helbig, N., Tokatly, I.V., Rubio, A.

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 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 the nontrivial form of the Kohn–Sham potential in between the two fragments for the dissociation of a single bond. We 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 two fragments.

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