Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 103, Issue 3-4, Pages 346-348Publisher
SPRINGER
DOI: 10.1007/s002149900021
Keywords
density functional theory; exchange-correlation functional; fractional number of electrons; self interaction error; derivative discontinuity
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This paper provides an overview of the title paper by Perdew, Parr, Levy and Balduz [Phys Rev Lett 49:1691 (1982)]. The title paper extended density functional theory to fractional electron number by an ensemble approach and proved that the energy is a series of straight lines interpolating its values at integer numbers of electrons, it also established that the highest-occupied exact Kohn-Sham orbital energy is the negative of the ionization energy, and showed that the exchange-correlation potential jumps by a constant as the number of electrons increases by an integer. These results are fundamental and continue to inspire developments in density functional theory.
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