Kohn-Sham potential

Schipper, P. R. T., Gritsenko, O. V., Baerends, E. J., 1998b, Kohn-Sham Potentials and Exchange and Correlation Energy Densities From One- and Two-Electron Density Matrices for Li2, N2 and P2 , Phys. Rev. A., 57,1729. 

Gritsenko, O. V., R. van Leeuven, and E. J. Baerends. 1996. Molecular exchange-correlation Kohn-Sham potential and energy density from ab initio first- and second-order density matrices Examples for XH (X = Li, B, F). J. Chem. Phys. 104, 8535. 

As an example of these ideas, we plot in Figure 7.1 the exact Kohn-Sham potential for the neon atom. The potential has been obtained by applying the Zhao-Parr (ZP) method [12], which generates the exact Kohn-Sham potential for a given density to a highly accurate density of neon [13]. The corresponding... 

We may also decompose the exchange and correlation contributions to this hole. At A = 0, the ion density is that of the Kohn-Sham potential with Al — 1 electrons, so Eq. (28) becomes... 

Analysis and Modelling of Atomic and Molecular Kohn-Sham Potentials... 

Construction of Kohn-Sham Potentials from Electron Densities.115... 

In this review we will give an overview of the properties (asymptotics, shell-structure, bond midpoint peaks) of exact Kohn-Sham potentials in atomic and molecular systems. Reproduction of these properties is a much more severe test for approximate density functionals than the reproduction of global quantities such as energies. Moreover, as the local properties of the exchange-correlation potential such as the atomic shell structure and the molecular bond midpoint peaks are closely related to the behavior of the exchange-correlation hole in these shell and bond midpoint regions, one might be able to construct... 

Analysis and Modelling of Atomic and Molecular Kohn-Sham Potentials derivation see [26,27]) the variational problem can be rewritten as... 

Another procedure has been devised by Wang and Parr [58] and yet another by van Leeuwen and Baerends [20]. As the procedures are similar in spirit we will only describe the procedure of the latter authors in some detail. Let us split up the Kohn-Sham potential into the external potential part t>(r) and the electronic part Vg-. 

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