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Local scaling correction for reducing delocalization error in density functional approximations.

Publication ,  Journal Article
Li, C; Zheng, X; Cohen, AJ; Mori-Sánchez, P; Yang, W
Published in: Physical review letters
February 2015

Delocalization error is one of the most fundamental and dominant errors that plagues presently used density functional approximations. It is responsible for a large class of problems in the density functional theory calculations. For an effective and universal alleviation of the delocalization error, we develop a local scaling correction scheme by imposing the Perdew-Parr-Levy- Balduz linearity condition to local regions of a system. Our novel scheme is applicable to various mainstream density functional approximations. It substantially reduces the delocalization error, as exemplified by the significantly improved description of dissociating molecules, transition-state species, and charge-transfer systems. The usefulness of our novel scheme affirms that the explicit treatment of fractional electron distributions is essentially important for reducing the intrinsic delocalization error associated with approximate density functionals.

Duke Scholars

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Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

February 2015

Volume

114

Issue

5

Start / End Page

053001

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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Li, C., Zheng, X., Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2015). Local scaling correction for reducing delocalization error in density functional approximations. Physical Review Letters, 114(5), 053001. https://doi.org/10.1103/physrevlett.114.053001
Li, Chen, Xiao Zheng, Aron J. Cohen, Paula Mori-Sánchez, and Weitao Yang. “Local scaling correction for reducing delocalization error in density functional approximations.Physical Review Letters 114, no. 5 (February 2015): 053001. https://doi.org/10.1103/physrevlett.114.053001.
Li C, Zheng X, Cohen AJ, Mori-Sánchez P, Yang W. Local scaling correction for reducing delocalization error in density functional approximations. Physical review letters. 2015 Feb;114(5):053001.
Li, Chen, et al. “Local scaling correction for reducing delocalization error in density functional approximations.Physical Review Letters, vol. 114, no. 5, Feb. 2015, p. 053001. Epmc, doi:10.1103/physrevlett.114.053001.
Li C, Zheng X, Cohen AJ, Mori-Sánchez P, Yang W. Local scaling correction for reducing delocalization error in density functional approximations. Physical review letters. 2015 Feb;114(5):053001.

Published In

Physical review letters

DOI

EISSN

1079-7114

ISSN

0031-9007

Publication Date

February 2015

Volume

114

Issue

5

Start / End Page

053001

Related Subject Headings

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