Hybrid schemes combining the Hartree–Fock method and density-functional theory: Underlying formalism and properties of correlation functionals

Abstract

Hybrid schemes that combine elements of the Hartree–Fock and the Kohn–Sham procedures are shown here to have a rigorous formal basis within exact density-functional theory. Properties of the exact correlation energy and its functional derivative, corresponding to each hybrid scheme, are introduced and the correlation energy is expressed by a coupling constant integral. The coupling constant expansions of hybrid correlation energies are considered.