Ionization potentials in the limit of large atomic number

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 $Z\to \infty$. 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.

4 pages, 5 figures

References in corpus (4)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Relevance of the slowly-varying electron gas to atoms, molecules, and solids
• Leading corrections to local approximations

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• Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
• Locality of correlation in density functional theory
• Seven Useful Questions in Density Functional Theory
• Leading corrections to local approximations II (with turning points)
• A new look at Thomas-Fermi Theory
• Deriving approximate functionals with asymptotics