Date of Award
Master of Science
Density Function Theory (DFT) is a popular quantum chemistry calculation method with many appeals but also deficiencies. Many modification and additions to the method have been made over the years, such as self-interaction corrections and new density functional approximations. We review here the theoretical background needed for a basic understanding of quantum chemistry calculations. In addition, we present the quantum chemistry calculation method used in this paper called Fermi-Lowdin Self-Interaction Correction (FLOSIC), including the base code it was implemented on, the Naval Research Laboratory Molecular Orbital Library (NRLMOL) Code, and the resulting modified code simply called FLOSIC. Furthermore, we explore a new method of obtaining the so-called Fermi Orbital Descriptors (FODs) by looking at the Hartree self-repulsion energy between electrons. Lastly, we test two density functional approximations called RPBE and revPBE.
Received from ProQuest
Christopher Alexis Ibarra
Ibarra, Christopher Alexis, "Some Fermi-Lowdin Orbital Self-Interaction Correction Studies On Atomic Systems" (2020). Open Access Theses & Dissertations. 3098.