Optimized effective potential in finite-basis-set treatment

Abstract

A new method for solving the central equation of the optimized effective potential method is presented and applied to the exchange-only, orbital-dependent energy functional. The optimized local potential is written as the sum of a Slater exchange potential, that gives the exact asymptotic behaviour, plus a short-range correction represented by a linear combination of L2-functions. The method is easy to implement, can also be efficiently applied to molecules and clusters and gives high-quality results. Energies, eigenvalues and densities obtained for closed-shell atoms are compared with the corresponding Hartree-Fock quantities.