Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules solids. The Kohn–Sham eigenvalues not electron removal energies except for highest occupied orbital. molecular orbitals underestimate or ionization due self-interaction (SI) errors approximate density functionals. In this work, we adapt implement density-consistent effective potential method Kohut, Ryabinkin, Staroverov [J. Chem. Phys. 140, 18A535 (2014)] SI-corrected local potentials from Fermi–Löwdin orbital correction scheme. implementation is states (photoelectron spectra) HOMO–LUMO gaps a set polyacenes. Good agreement experimental values obtained compared range SI uncorrected approximations.