self-interaction

Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the self-interaction energies in periodic systems.

Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach

We present a new assessment of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) approach with an emphasis on its performance for predicting energies as a function of fractional occupation numbers (FONs) for various multielectron systems.