Towards efficient density functional theory calculations without self-interaction: The Fermi-L\"owdin orbital self-interaction correction

The Fermi-L\"owdin 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 problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.

K. A. Jackson, J. E. Peralta, R. P. Joshi, K. P. Withanage, K. Trepte, K. Sharkas, A. I. Johnson · 2019