Weitao Yang, Qin Wu and Paul Ayers
Department of Chemistry
Duke University
Durham, North Carolina 27708

When the energy is expressed as a functional of occupied Kohn-Sham orbitals, one needs the optimized effective potential (OEP) in density functional theory. Conventionally, the OEP is expressed as the solution of a three-dimensional integral equation, which is difficult to solve. To facilitate the accurate determination of OEP, a new method is developed. Accurate atomic and molecular calculations with gaussian basis sets will be presented. This efficient and accurate method for the exchange correlation potentials should play an important role in further development of density functional theory. Extension of this method for performing conventional density functional calculations with correct long range potentials will be discussed.