Literature DB >> 21197968

Communication: Ionization potentials in the limit of large atomic number.

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


  1 in total

1.  Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn-Sham potential.

Authors:  Egor Ospadov; Jianmin Tao; Viktor N Staroverov; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2018-11-21       Impact factor: 11.205

  1 in total

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