Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations*

The Perdew–Zunger (PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional. However, it spoils the slowly varying (in space) limits of the uncorrected approximate functionals, where those functionals are correct by construction. The right limits can be restored by locally scaling down the energy density of the PZ SIC in many-electron regions, but then a spurious correction to the exact functional would be found unless the self-Hartree and exact self-xc terms of the PZ SIC energy density are expressed in the same gauge. A transformation¹ of energy density that achieves the Hartree gauge for the exact xc functional can also be applied to approximate functionals. Doing so leads to a simple scaled-down SIC that is typically much more accurate than PZ SIC in tests for many molecular properties (including equilibrium bond lengths). The present work unambiguously shows that the largest errors of PZ SIC applied to standard functionals at three levels of approximation can be removed by restoring their correct slowly-varying density limits.
¹J. Chem. Phys. 152, 214109 (2020)