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arXiv · 1006.3251

Ionization potentials in the limit of large atomic number

Lucian A. Constantin·John C. Snyder·John P. Perdew·Kieron Burke
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Abstract

By extrapolating the energies of non-relativistic 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, even as $Z\rightarrow\infty$. The local density approximation becomes chemically accurate (and possibly exact) in some cases. Extended Thomas-Fermi theory matches the shell-average of both the ionization potential and density change. Exact results are given in the limit of weak electron-electron repulsion.

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Lucian A. Constantin, John C. Snyder, John P. Perdew, Kieron Burke. 2010-06-16. Ionization potentials in the limit of large atomic number. https://doi.org/10.1063/1.3522767

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