Non-Local Approximation to the Exchange and Kinetic Energy Functionals: Application to Metallic Clusters

International Journal Of Quantum Chemistry 45, 333 - 347 (1993)

Non-Local Approximation to the Exchange and Kinetic Energy Functionals: Application to Metallic Clusters

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

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 in the context of density functional theory is used to compute, within the framework of the spherical jellium model, the ground-state electronic density, chemical potential, and total energy of neutral and negatively and positively charged sodium clusters containing up to N = 800 atoms. From these calculations, we study the behavior of the total energies per atom, chemical potentials, ionization potentials, I(N), and electron affinities, A(N). These results are compared with analogous calculations using the well-known Thomas-Fermi-Weizsäcker-Dirac (TFWD) approximation for the kinetic (TFW) and exchange (D) energy functionals. Calculations including the local density approximation (LDA) to the correlation energy in both WDA and TFWD functionals are also presented.

Additional Information

Doi
http://dx.doi.org/10.1002/qua.560450402