Towards chemical accuracy: Fermi-Löwdin orbital self-interaction corrected density functional theory

In this contribution the authors give a brief insight into the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. FLO-SIC restores the correct 1/r behavior which will be shown based on various dissociation curves for diatomic molecules. Further, the binding energies are significantly improved compared to standard semilocal exchange-correlation functionals. In addition to the improved energetics, the Fermi-Löwdin orbitals allow a straightforward analysis of chemical bonding.
We present a simple, ab-initio approach to investigate bond-order, aromaticity and (hyper-)valency of molecules and clusters.

[1] T. Hahn et al., JCP, vol. 143, 224104 (2015)
[2] T. Hahn et al., JCTC (2017), DOI: 10.1021/acs.jctc.7b00604
[3] D.-Y. Kao et al., JCP, vol. 147, 164107 (2017)