Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds.
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14 May 2014
Research Article|
March 04 2014
Self-interaction corrections in density functional theory
Takao Tsuneda;
Takao Tsuneda
a)
1Fuel Cell Nanomaterials Center,
University of Yamanashi
, Kofu 400-0021, Japan
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Kimihiko Hirao
Kimihiko Hirao
2
Computational Chemistry Unit
, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 650-0047, Japan
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a)
Electronic mail: ttsuneda@yamanashi.ac.jp
J. Chem. Phys. 140, 18A513 (2014)
Article history
Received:
December 17 2013
Accepted:
February 14 2014
Citation
Takao Tsuneda, Kimihiko Hirao; Self-interaction corrections in density functional theory. J. Chem. Phys. 14 May 2014; 140 (18): 18A513. https://doi.org/10.1063/1.4866996
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