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}}

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