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

摘要

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. (C) 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 485-496, 1998. [References: 40]