CONSTRAINED-SEARCH METHOD TO DETERMINE ELECTRONIC WAVE-FUNCTIONS FROM ELECTRONIC DENSITIES

Determination of electronic wave functions from electronic densities is discussed. A systematic new method based on the constrained-search formulation of density functional theory is developed, and the method is tested for Be, Ne, and Ar. The results show that the Kohn-Sham kinetic energy and the Kohn-Sham orbitals can be obtained readily and accurately by this method. Since Kohn-Sham orbitals are very close to Hartree-Fock orbitals, the problem of finding a physical meaningful wave function from an electron density is thereby solved.