### Abstract

In a recent publication [R.G. Parr and S. Liu, Chem. Phys. Lett. 267, 164(1997)], it has been argued that the total electron-electron repulsion energy density functional Veetp] can be expressed as a sum of functionals homogeneous of degrees one and two, with respect to density scaling. In this paper, starting from the Levy-Perdew virial relation, we demonstrate that one of the components of V_{ee}[ρ], the exchange energy density functional E_{x}[ρ], can be expressed reasonably well in this way in a simple form. Namely, E_{x}[ρ] can be expressed as a linear combination of the classical electron-electron repulsion J[ρ] and the various electrostatic potentials at nuclei due to the electrons. Numerical tests are made for atoms, ions, and a few molecules. Good agreement between the accurate and the estimated exchange energies is observed.

Original language | English |
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Title of host publication | Advances in Quantum Chemistry |

Publisher | Academic Press Inc. |

Pages | 77-91 |

Number of pages | 15 |

Edition | C |

DOIs | |

Publication status | Published - Jan 1 2000 |

### Publication series

Name | Advances in Quantum Chemistry |
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Number | C |

Volume | 36 |

ISSN (Print) | 0065-3276 |

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

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## Cite this

*Advances in Quantum Chemistry*(C ed., pp. 77-91). (Advances in Quantum Chemistry; Vol. 36, No. C). Academic Press Inc.. https://doi.org/10.1016/S0065-3276(08)60479-7