Self-interaction correction in the LDA+U method

Abstract

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.

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

References in corpus (3)

• Correlated metals and the LDA+U method
• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
• Density Functional Application to Strongly Correlated Electron Systems

Cited by in corpus (7)

• XY magnetism, Kitaev exchange, and long-range frustration in the $J_{\mathrm{eff}}=1/2$ honeycomb cobaltates
• Obtaining correct orbital ground states in $f$ electron systems using a nonspherical self-interaction corrected LDA+$U$ method
• A DFT+U type functional derived to explicitly address the flat plane condition
• Fermi-Löwdin orbital self-interaction correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation
• Local self-interaction correction method with a simple scaling factor
• Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+$U$ based correction of self-interaction error
• Flat-plane based double-counting free and parameter free many-body DFT+U