PROPERTY EVALUATION USING THE HARTREE-FOCK-DENSITY-FUNCTIONAL-THEORY METHOD - AN EFFICIENT FORMALISM FOR FIRST-ORDER AND 2ND-ORDER PROPERTIES

We present an efficient formalism for property evaluation using the Ha rtree-Fock-density-functional-theory method. The formalism uses the re laxed density concept for first-order properties which allows us to co mpute many different components of a property as well as many differen t properties once we have solved a single set of linear equations span ning the particle-hole space of the system. The density matrix represe ntation of the method indicates that the method accounts for the corre lation correction to Hartree-Fock only through particle-hole space. We also show why conventional density functionals based upon a local den sity and its gradient fail to account for electromagnetic effects. For second-order properties, we show that no extra linear equations need to be solved, once the regular coupled perturbed Hartree-Fock equation s are solved.