A simple algorithm for the Kohn–Sham inversion problem applicable to general target densities

A simple algorithm for the Kohn–Sham inversion problem is presented. The method is found to converge toward a nearby ν$$\nu$$-representable Kohn–Sham density irrespective of the fact whether the initial target density has been ν$$\nu$$-representable or not. For the proposed procedure, the target density can be of general nature. The algorithm can handle Hartree–Fock and post-Hartree–Fock, spin-unpolarized and polarized states equally well. …