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

Journal Article (Review;Journal)

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.

Full Text

Duke Authors

Cited Authors

  • Zhang, Y; Yang, W

Published Date

  • January 1, 2000

Published In

Volume / Issue

  • 103 / 3-4

Start / End Page

  • 346 - 348

International Standard Serial Number (ISSN)

  • 1432-881X

Digital Object Identifier (DOI)

  • 10.1007/s002149900021

Citation Source

  • Scopus