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Discontinuous nature of the exchange-correlation functional in strongly correlated systems.

Publication ,  Journal Article
Mori-Sánchez, P; Cohen, AJ; Yang, W
Published in: Physical review letters
February 2009

Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading to static correlation error. These two conditions are now unified and extended to states with both fractional charge and fractional spin to give a much more stringent condition: the exact energy functional is a plane, linear along the fractional charge coordinate and constant along the fractional spin coordinate with a line of discontinuity at the integer. Violation of this condition underlies the failure of all known approximate functionals to describe the gaps in strongly correlated systems. It is shown that explicitly discontinuous functionals of the density or orbitals that go beyond these currently used smooth approximations is the key for the application of density functional theory to strongly correlated systems.

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Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

February 2009

Volume

102

Issue

6

Start / End Page

066403

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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Mori-Sánchez, P., Cohen, A. J., & Yang, W. (2009). Discontinuous nature of the exchange-correlation functional in strongly correlated systems. Physical Review Letters, 102(6), 066403. https://doi.org/10.1103/physrevlett.102.066403
Mori-Sánchez, Paula, Aron J. Cohen, and Weitao Yang. “Discontinuous nature of the exchange-correlation functional in strongly correlated systems.Physical Review Letters 102, no. 6 (February 2009): 066403. https://doi.org/10.1103/physrevlett.102.066403.
Mori-Sánchez P, Cohen AJ, Yang W. Discontinuous nature of the exchange-correlation functional in strongly correlated systems. Physical review letters. 2009 Feb;102(6):066403.
Mori-Sánchez, Paula, et al. “Discontinuous nature of the exchange-correlation functional in strongly correlated systems.Physical Review Letters, vol. 102, no. 6, Feb. 2009, p. 066403. Epmc, doi:10.1103/physrevlett.102.066403.
Mori-Sánchez P, Cohen AJ, Yang W. Discontinuous nature of the exchange-correlation functional in strongly correlated systems. Physical review letters. 2009 Feb;102(6):066403.

Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

February 2009

Volume

102

Issue

6

Start / End Page

066403

Related Subject Headings

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