Application of generalized exchange local-spin-density-functional theory: Electronegativity, hardness, ionization potential, and electron affinity

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Abstract
The first through fourth derivatives of the statistical total energy in the generalized exchange local-spin-density-functional (LSD-GX) theory with respect to the occupation number are given, and used to calculate electronegativities, hardnesses, first and second ionization potentials, and electron affinities for some atoms. The effects of the Coulomb correlation and relaxation correction on the calculations of ionization potentials and electron affinities are discussed. Comparing the results with experiment, it is shown that the Gazquez and Ortiz relaxation model in the LSD-GX scheme [Gazquez and Ortiz, J. Chem. Phys. 81, 2741 (1984)] is a powerful method for calculating the first and second ionization potentials of atoms, but not for calculating electron affinities, since correlation is more important than relaxation in the calculation of the electron affinity.