Hartree-Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms

Abstract

We advance a reformulation of the Hartree–Fock problem in the context of the local-scaling transformation version of density functional theory. Explicit functionals of the energy are obtained. These functionals are expressed in terms of both the one-particle density and the local-scaling transformation function—itself an implicit function of the one-particle density. Variational calculations for the lithium and beryllium atoms based on these functionals yield upper bounds to the Hartree–Fock energies that are undistinguishable from the Clementi–Roetti values. Moreover, evaluation of these optimized functionals at the one-particle densities obtained from the 12-term Raffenetti orbitals yield the limiting values for the Hartree–Fock energies for these atoms. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 485–496, 1998