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Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

Publication ,  Journal Article
Yang, W; Zhang, Y; Ayers, PW
Published in: Physical review letters
May 2000

For a linear combination of electron densities of degenerate ground states, it is shown that the value of any energy functional is the ground state energy, if the energy functional is exact for ground state densities, size consistent, and translational invariant. The corresponding functional of kinetic and interaction energy is the linear combination of the functionals of the degenerate densities. Without invoking ensembles, it is shown that the energy functional of fractional number electrons is a series of straight lines interpolating its values at integers. These results underscore the importance of grand canonical ensemble formulation in density functional theory.

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Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

May 2000

Volume

84

Issue

22

Start / End Page

5172 / 5175

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

Citation

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Yang, W., Zhang, Y., & Ayers, P. W. (2000). Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory. Physical Review Letters, 84(22), 5172–5175. https://doi.org/10.1103/physrevlett.84.5172
Yang, W., Y. Zhang, and P. W. Ayers. “Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory.” Physical Review Letters 84, no. 22 (May 2000): 5172–75. https://doi.org/10.1103/physrevlett.84.5172.
Yang W, Zhang Y, Ayers PW. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory. Physical review letters. 2000 May;84(22):5172–5.
Yang, W., et al. “Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory.” Physical Review Letters, vol. 84, no. 22, May 2000, pp. 5172–75. Epmc, doi:10.1103/physrevlett.84.5172.
Yang W, Zhang Y, Ayers PW. Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory. Physical review letters. 2000 May;84(22):5172–5175.

Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

May 2000

Volume

84

Issue

22

Start / End Page

5172 / 5175

Related Subject Headings

  • General Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 40 Engineering
  • 09 Engineering
  • 02 Physical Sciences
  • 01 Mathematical Sciences