Journal of Chemical Physics, Vol.107, No.17, 6722-6731, 1997
Hartree-Fock energy-density functionals generated by local-scaling transformations: Applications to first-row atoms
We report energy calculations of selected first-row atoms using explicit approximate Hartree-Fock functionals generated in the context of the local-scaling version of density functional theory. We show that these approximate functionals yield highly accurate upper bounds to the Hartree-Fock energies of the atoms considered. The generation of molecular functionals in terms of local-scaling transformations centered at each nucleus is discussed. (C) 1997 American Institute of Physics. [S0021-9606(97)02941-3].