Ionization potentials of multiply charged ions from generalized exchange local-spin-density functional theory

The self-interaction-corrected generalized exchange local-spin-density functional theory (LSD-GX-SIC) with Gopinathan, Whitehead, and Bogdanovic (GWB) Fermi-hole exchange parameters is used to calculate the ionization potentials of the multiply charged ions for the elements C, Al, Cl, Ar, Ca, Fe, and Br. The effect of the correlation correction on the ionization potentials is considered. The calculated ionization potentials are compared with Hartree–Fock, recent Xα, and experiment. The correlation correction is important in the calculations. The results in the LSD-GX-SIC theory with GWB Fermi-hole exchange parameters and the Vosko, Wilk, and Nusair correlation correction are in excellent agreement with experiment. The LSD-GX-SIC theory can predict unknown ionization potentials for the multiply charged ions with acceptable computational time, since there is no need to optimize the exchange parameters. Keywords: ionization potentials, multiply charged ions, density functional theory.