Engineering Science and Materials Commons^™

Studies On Atomic And Molecular Properties Using Locally Scaled And Perdew-Zunger Self-Interaction Corrected Density Functional Approximations, Philip Adeniyi Oyedele

Open Access Theses & Dissertations

This thesis examines some properties of atoms and molecules using one-electron self-interaction-correction (SIC) methods such as the Perdew-Zunger SIC (PZSIC) and the locally scaled SIC method of Zope and coworkers within the Fermi-Lowdin SIC formal- ism. The accuracy of electron density is examined by comparing moments of the den- sity, ⟨r^n⟩ = ∫ ρ(r)rndτ = ∫ ∞ 0 4πr2ρ(r)rndr (n = −2, −1, 0, 1, 2, 3) with the corresponding available values from the Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) method. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and …