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

✍ Scribed by R. López-Boada; E. V. Ludeña

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
209 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

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. ᮊ 1998

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