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. © 2010 American Institute of Physics.
CITATION STYLE
Constantin, L. A., Snyder, J. C., Perdew, J. P., & Burke, K. (2010). Communication: Ionization potentials in the limit of large atomic number. Journal of Chemical Physics, 133(24). https://doi.org/10.1063/1.3522767
Mendeley helps you to discover research relevant for your work.