Non Local Exchange and Kinetic Energy Density Functionals for Electronic Systems. Applications to Atoms and Ions

Physical Review A 47, 1804 - 1810 (1993)

Non Local Exchange and Kinetic Energy Density Functionals for Electronic Systems. Applications to Atoms and Ions

M.D. Glossman, A. Rubio, L.C. Balbás, J.A. Alonso

The nonlocal weighted-density approximation (WDA) to the exchange- and kinetic-energy functionals of many-electron systems, proposed several years ago by Alonso and Girifalco within the framework of density-functional theory, is used to compute the ground-state electronic density and the total energy of atoms and ions with filled or half-filled electronic shells. The results and the results of analogous calculations using the well-known Thomas-Fermi-Dirac-Weizsäcker (TFDW) approximation for the kinetic (TFW) and exchange (D) energy density functionals are compared with Hartree-Fock values. A striking improvement of the total and exchange energies, of the density at the nucleus, and of the 〈r-1〉 expectation values is obtained within the WDA scheme. The local behavior of the WDA electronic- and kinetic-energy densities is also analyzed.

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http://dx.doi.org/10.1103/PhysRevA.47.1804

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