Perspective on "Density-functional theory for fractional particle number: Derivative discontinuities of the energy"

Yingkai Zhang, Weitao Yang

Research output: Contribution to journalReview articlepeer-review

Abstract

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.

Original languageEnglish (US)
Pages (from-to)346-348
Number of pages3
JournalTheoretical Chemistry Accounts
Volume103
Issue number3-4
DOIs
StatePublished - Feb 2000

Keywords

  • Density functional theory
  • Derivative discontinuity
  • Exchange-correlation functional
  • Fractional number of electrons
  • Self interaction error

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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