English

Ionization potentials in the limit of large atomic number

Materials Science 2015-05-19 v1 Atomic and Molecular Clusters

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 ZZ\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.

Keywords

Cite

@article{arxiv.1006.3251,
  title  = {Ionization potentials in the limit of large atomic number},
  author = {Lucian A. Constantin and John C. Snyder and John P. Perdew and Kieron Burke},
  journal= {arXiv preprint arXiv:1006.3251},
  year   = {2015}
}

Comments

4 pages, 5 figures