Communication: Ionization potentials in the limit of large atomic number (bibtex)
by Lucian A. Constantin, 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 \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, 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}}
Powered by bibtexbrowser