Self-interaction correction in the LDA+U method

Details Self-interaction correction in the LDA+U method Self-interaction correction in the LDA+U method

2007-03-19

arxiv.org/abs/cond-mat/0703503v1

PHYSICAL REVIEW B 76, 033102 2007

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures and 1 table. 4 files in the uploaded zip file

Scientific paper

10.1103/PhysRevB.76.033102

We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression for the ``double-counting'' energy which led to a more reasonable self-interaction correction in an alternative LDA+U scheme. For the bulk Gd metal, the new scheme resulted in electronic properties more consistent with experiments in comparison to the LDA and the existing LDA+U schemes.

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