Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

K. A. Jackson, J. E. Peralta, R. P. Joshi +4

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the pr…