Formulation ofN- and ?-representable density functional theory. III: Excited states

Abstract

The local-scaling transformation version of density functional theory is extended to the treatment of excited states. This is accomplished in the context of the super-particle formulation of Katriel [Int. J. Quant. Chem. 23(19$3)1767]. It is shown that for a given superparticle generating wave function, the energy density functional corresponding to the excited-state super-system may be explicitly constructed. The derivation of an Euler-Lagrange equation for the composite excited-state density is discussed. A preliminary calculation for the 21S state of helium is reported.