Hartree-Fock energy-density functionals generated by local-scaling transformations: Applications to first-row atoms

Abstract:

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. © 1997 American Institute of Physics.

Año de publicación:

1997

Keywords:

Fuente:

scopus