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Application Of Flo-Sic To F-Electron Systems: Sixth Row Elements And Ligated Molecules, Alexander Irun Johnson

Open Access Theses & Dissertations

Density functional theory - the most widely used theoretical method to study atoms,molecules, and solids - suffers from the well-known self-interaction error. A solution to the problem was suggested by Perdew and Zunger [1], who showed the self-interaction error can be removed with self-interaction correction. In 2014, Pederson showed a unitary transformation can be performed on the Kohn-Sham orbitals to generate Fermi-Löwdin orbitals which improve atomization energies, and avoid the computational costs of solving the localization equations.[2] This method is known as the Fermi-Löwdin Orbital Self-Interaction Correction (FLO-SIC). Until now, the FLO-SIC methodology has been used for atoms not containing …