A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation.

@article{Bhattarai2020ASI,
  title={A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation.},
  author={P. Bhattarai and Kamal Wagle and Chandra Shahi and Y. Yamamoto and S. Romero and B. Santra and R. Zope and J. Peralta and K. Jackson and J. Perdew},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 21},
  pages={
          214109
        }
}
  • P. Bhattarai, Kamal Wagle, +7 authors J. Perdew
  • Published 2020
  • Physics, Chemistry, Medicine
  • The Journal of chemical physics
  • The Perdew-Zunger (PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional. Unfortunately, it spoils the slowly varying (in space) limits of the uncorrected approximate functionals, where those functionals are right by construction. The right limits can be restored by locally scaling down the energy density of the PZ SIC in many… CONTINUE READING

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