| Literature DB >> 21197968 |
Lucian A Constantin1, John C Snyder, John P Perdew, Kieron Burke.
Abstract
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.Entities:
Year: 2010 PMID: 21197968 DOI: 10.1063/1.3522767
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488