The one-electron self-interaction error in density functional theory: investigations toward an empirical correction

Abstract

This thesis presents a comprehensive analysis and proof-of-concept correction to the one-electron self-interaction error (SIE) found in density functional theory (DFT). This research serves two purposes: firstly to inform on and give insight to the one-electron SIE, especially in a functional design sense; and secondly as the foundation to a more general, pragmatic correction to the SIE Chapter 3 is an analysis of the SIE in one-electron mono- and dinuclear model systems and the SIE4x4 test set. It contains a benchmark of 74 density functional approximations (DFAs) that establishes the SIE-related performance of popular, novel, and well-performing functionals. Chief findings were that optim..