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Assessment of density functional approximations: long-range correlations and self-interaction effects

J. Jung·P. García-González·J. E. Alvarellos·R. W. Godby
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Abstract

The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by widely used local and semi-local exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.

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J. Jung, P. García-González, J. E. Alvarellos, R. W. Godby. 2004-04-23. Assessment of density functional approximations: long-range correlations and self-interaction effects. https://doi.org/10.1103/physreva.69.052501

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