by Lucian A. Constantin, John C. Snyder, John P. Perdew and 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 \textrightarrow $\infty$. 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.
Reference:
Communication: Ionization potentials in the limit of large atomic number Lucian A. Constantin, John C. Snyder, John P. Perdew and Kieron Burke, The Journal of Chemical Physics 133, 241103 (2010).
Bibtex Entry:
@article{CSPB10,
Pub-num = {128},
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 {\textrightarrow} $\infty$. 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.},
Author = {Lucian A. Constantin and John C. Snyder and John P. Perdew and Kieron Burke},
Date-Modified = {2013-02-12 00:16:04 +0000},
Doi = {10.1063/1.3522767},
Journal = {The Journal of Chemical Physics},
Keywords = {density functional theory, electron gas, extrapolation, ionisation potential, Thomas-Fermi model,semi},
Number = {24},
Pages = {241103},
Publisher = {AIP},
Title = {Communication: Ionization potentials in the limit of large atomic number},
Url = {http://aip.scitation.org/doi/full/10.1063/1.3522767},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/133/241103/1},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3522767}}