### 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 language | English (US) |
---|---|

Pages (from-to) | 346-348 |

Number of pages | 3 |

Journal | Theoretical Chemistry Accounts |

Volume | 103 |

Issue number | 3-4 |

State | Published - Feb 2000 |

### Fingerprint

### 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

*Theoretical Chemistry Accounts*,

*103*(3-4), 346-348.

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

Research output: Contribution to journal › Article

*Theoretical Chemistry Accounts*, vol. 103, no. 3-4, pp. 346-348.

}

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 -