Constrained-search method to determine electronic wave functions from electronic densities

Abstract

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.