Condensed Matter Physics Commons^™

Study Of Weakly Bound Cluster Anions Using Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu

Open Access Theses & Dissertations

The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical theory to study chemical and materials properties. The practical application of DFT requires an approximation to the exchange–correlation (XC) functional. These approximations suffer from self-interaction errors due to the incomplete cancellation of the self-Coulomb energy with the approximate self-exchange and correlation energy for one-electron densities. Systems with weakly-bound electrons impose great challenges to semi-local density functional approximations. We use recently developed local scaled self-interaction correction (LSIC) by Zope et al and the Perdew-Zunger SIC method using the Fermi-Löwdin orbitals to calculate the vertical detachment energies (VDEs) …