[HTML][HTML] Communication: Ionization potentials in the limit of large atomic number
By extrapolating the energies of nonrelativistic atoms and their ions with up to 3000
electrons within Kohn–Sham density functional theory, we find that the ionization potential
remains finite and increases across a row of the periodic table, even as Z→∞. The local
density approximation for the exchange contribution becomes more accurate (or even exact)
in this limit. Extended Thomas–Fermi theory matches the shell average of both the ionization
potential and density change.
electrons within Kohn–Sham density functional theory, we find that the ionization potential
remains finite and increases across a row of the periodic table, even as Z→∞. The local
density approximation for the exchange contribution becomes more accurate (or even exact)
in this limit. Extended Thomas–Fermi theory matches the shell average of both the ionization
potential and density change.
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