Study on Self-interaction Errors on the Properties of f-electron Systems

The 𝑓-electron systems, such as lanthanides and actinides, pose a significant challenge to most commonly used density functional approximations for material studies. The highly localized 𝑓 states play a crucial role in determining their chemical and physical properties. DFAs are inadequate for the description of such localized states due to the inherent self-interaction effects that arise from incomplete cancellation of self-Coulomb with self-exchange, causing so-called delocalization errors. In this work, we present preliminary results on the self-interaction-corrected density functional description of  f-electron systems by studying properties such as energies of valence eigenstates, spin densities, dipole moments, atomization energies, etc. of molecular systems. The SIC methods, such as the Perdew-Zunger and the LSIC method (Zope et al., J. Chem. Phys., 2019, 151, 214108) are used within the Kohn-Sham framework (OEP-KLI scheme) using an in-house Density Functional Theory in SouthWest (DFTSW) package.