Ab initiopseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms

Both relativistic energy-consistent small-core ab initio pseudopotential and fully relativistic density-functional all-electron calculations have been carried out by exploiting the presently available highest computational capability for the first to fourth ionization potentials as well as the df [Δdf = E(fⁿd¹s²)-E(fⁿ⁺¹d⁰s²) (n=0-13 for Ac--No)] and fd [Δfd = E(fⁿd²s²)-E(fⁿ⁺¹d¹s²) (n=0-13 for Th--Lr)] excitation energies for the whole series of actinide atoms. The calculated ionization potentials might be useful to guide future experimental measurements.