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

Yingkai Zhang, Weitao Yang

Research output: Contribution to journalArticle

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
StatePublished - Feb 2000

Fingerprint

Density functional theory
discontinuity
density functional theory
Derivatives
integers
Electrons
electrons
Ionization potential
energy
Ion exchange
ionization
orbitals

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Perspective on "Density-functional theory for fractional particle number : Derivative discontinuities of the energy". / Zhang, Yingkai; Yang, Weitao.

In: Theoretical Chemistry Accounts, Vol. 103, No. 3-4, 02.2000, p. 346-348.

Research output: Contribution to journalArticle

@article{649e56f62d314cf49739d8ed83af70b7,
title = "Perspective on {"}Density-functional theory for fractional particle number: Derivative discontinuities of the energy{"}",
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.",
keywords = "Density functional theory, Derivative discontinuity, Exchange-correlation functional, Fractional number of electrons, Self interaction error",
author = "Yingkai Zhang and Weitao Yang",
year = "2000",
month = "2",
language = "English (US)",
volume = "103",
pages = "346--348",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "3-4",

}

TY - JOUR

T1 - Perspective on "Density-functional theory for fractional particle number

T2 - Derivative discontinuities of the energy"

AU - Zhang, Yingkai

AU - Yang, Weitao

PY - 2000/2

Y1 - 2000/2

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Derivative discontinuity

KW - Exchange-correlation functional

KW - Fractional number of electrons

KW - Self interaction error

UR - http://www.scopus.com/inward/record.url?scp=0034423976&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034423976&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034423976

VL - 103

SP - 346

EP - 348

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 3-4

ER -