Investigation of Self-Interaction Corrections for an Exactly Solvable Model System: Orbital Dependence and Electron Localization.

Abstract

A systematic investigation of two approximate self-interaction corrections (SICs), Perdew-Zunger SIC and Lundin-Eriksson SIC, and the local-density approximation (LDA) is performed for a model Hamiltonian whose exact many-body solution and exact LDA are known. Both SICs as well as LDA are applied in the calculation of ground-state energies, ground-state densities, energy gaps, and impurity densities of one-dimensional Hubbard chains differing in size, particle number, and interaction strength. The orbital-dependent potentials arising from either SIC are treated within the optimized-effective potential method, which we reformulate for the Hubbard model. The delocalization tendency of LDA is confronted with the localization tendency of SIC. A statistical analysis of the resulting data set sheds light on the role of SIC for weakly and strongly interacting particles and allows one to assess the performance of each methodology.