Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 36(21), p. 19805-19815, 2019
DOI: 10.1039/c9cp03633d
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Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
Journal article published in 2019 by
Tim Gould 
,
Stefano Pittalis ,
Julien Toulouse ,
Eli Kraisler ,
Leeor Kronik
,
Stefano Pittalis ,
Julien Toulouse ,
Eli Kraisler ,
Leeor Kronik
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Abstract
We show that the Hartree-exchange and correlation potentials of ensemble systems can have unexpected features, including non-vanishing asymptotic constants and non-trivial screening of electrons. These features are demonstrated here on Li, C, and F.