Nonlocal exchange and kinetic-energy density functionals for electronic systems

International Journal Of Quantum Chemistry 44, 347 - 358 (1992)

Nonlocal exchange and kinetic-energy density functionals for electronic systems

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 is used to compute, within the framework of density functional theory, the ground-state electronic density and total energy of noble gas atoms and of neutral jellium-like sodium clusters containing up to 500 atoms. These results are compared with analogous calculations using the well known Thomas-Fermi-Weizsäcker-Dirac (TFWD) approximations for the kinetic (TFW) and exchange (D) energy density functionals. An outstanding improvement of the total and exchange energies, of the density at the nucleus and of the r-1 expectation values is obtained for atoms within the WDA scheme. For sodium clusters we notice a sizeable contribution of the nonlocal effects to the total energy and to the density profiles. In the limit of very large clusters these effects should affect the surface energy of the bulk metal.

Additional Information

Doi
http://dx.doi.org/10.1002/qua.560440830