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. © 1995 The American Physical Society.