Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor

A recently proposed local self-interaction correction (LSIC) method[1] when applied to the simplest local density approximation provides significant improvement over standard Perdew-Zunger SIC (PZSIC) for both equilibrium properties such as total or atomization energies as well as properties involving stretched bond such as barrier heights. The method uses an iso-orbital indicator to identify the single-electron regions. In this talk, we present the performance of the LSIC method using a simpler scaling factor was a ratio of orbital and spin densities in place of the ratio of kinetic energy densities z. Our study shows that the present LSIC(w) performance is comparable to LSIC(z) for most properties but on average has slightly larger errors than LSIC(z). For the binding energies of weakly hydrogen bonded water clusters, however, LSIC(w) performs significantly better than LSIC(z) which provides poor description of weakly bonded systems.
[1] Zope et al., J. Chem. Phys. 151, 214108 (2019)