Simplified implementation of self-interaction correction in sodium clusters - art. no. 053202

In density-functional theory, the standard Perdew-Zunger method of self-int eraction correction leads to exchange-correlation (xc) potentials that are orbital-dependent. We study various simplified implementations of self-inte raction correction-derived in the framework of the so-called optimized effe ctive potential method-that lead to a single, orbital-independent re potent ial. The performance of the various self-interaction corrected functionals is tested for sodium clusters: we first consider a variety of ground-state properties (total energies, Kohn-Sham orbital eigenvalues, and ionic potent ial curves) and then study the dynamical regime of weak and strong electron ic excitations. It turns out that for sodium clusters the simplest, global- averaging scheme gives a good description of static and dynamic properties, even in the regime of strong excitations.