English

Kohn-Sham potential for a strongly correlated finite system with fractional occupancy

Atomic Physics 2016-11-15 v1 Chemical Physics

Abstract

Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies NN between 0 and 2. For the homonuclear case, and in the dissociation limit, the exact Kohn-Sham potential builds a barrier at the midpoint between the two atoms, whose strength increases linearly with NN, with 1<N21 < N \leq 2. In the heteronuclear case, the disociating KS potential besides the barrier also exhibits a plateau around the atom with the higher ionization potential, whose size (but not its strength) depends on NN. An anomalous zero-order scaling of the Kohn-Sham potential with regards to the strength of the electron-electron repulsion is clearly displayed by our model; without this property both the unusual barrier and plateau features will be absent.

Keywords

Cite

@article{arxiv.1609.07674,
  title  = {Kohn-Sham potential for a strongly correlated finite system with fractional occupancy},
  author = {A. Benitez and C. R. Proetto},
  journal= {arXiv preprint arXiv:1609.07674},
  year   = {2016}
}