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

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

2004-04-23

arxiv.org/abs/cond-mat/0404559v1

Phys. Rev. A 69, 052501 (2004)

Physics

Condensed Matter

Other Condensed Matter

7 pages 4 figures. Accepted in PRA

Scientific paper

10.1103/PhysRevA.69.052501

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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