A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

We show that a modification of the Perdew-Zunger self-interaction-correction (PZ-SIC) that scales the correction based on characteristics of the local density restores the correct description of the exchange-correlation energy in the limit of slowly varying densities. That correct description is lost in PZ-SIC. The local scaling self-interaction correction (LSIC) method successfully removes self-interaction errors when these are pronounced, but without significantly degrading the description of systems that are not affected by such errors. LSIC thus suggests a new direction for treating self-interaction in density functional theory calculations.

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