Solution to the Kohn-Sham equations using reference densities from accurate, correlated wave functions for the neutral atoms helium through argon

We solve the Kohn-Sham equations using the Zhao-Parr constraint potential within the Levy constrained-search method. Accurate exchange-correlation potentials, orbital energies, and components of the total energy including the Kohn-Sham kinetic energy Tₛ, the kinetic-energy contribution Tc to the exchange-correlation energy, and the exchange-correlation energy are calculated for the neutral atoms He through Ar. Reference densities used in the Zhao-Parr constraint potential are calculated from accurate, correlated, nonrelativistic wave functions. The exchange-correlation potentials exhibit characteristic intershell peaks, one for the atoms Li through Ne and two for the atoms Na through Ar.