The molecular Kohn-Sham (KS) exchange-correlation potential ${\mathit{v}}_{\mathrm{xc}}$ has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles ${\mathit{T}}_{\mathit{s}}$, kinetic part of the exchange-correlation energy ${\mathit{T}}_{\mathit{c}}$, and energy of the highest occupied molecular orbital ${\mathrm{\epsilon }}_{\mathit{N}}$, have been obtained with reasonable accuracy. A relation between the form of ${\mathit{v}}_{\mathrm{xc}}$ and the electronic structure of LiH has been discussed. Test calculations for the two-electron ${\mathrm{H}}_2$ molecule have shown the efficiency of the procedure.

• Received 3 April 1995

DOI:https://doi.org/10.1103/PhysRevA.52.1870