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 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.
|Journal||Journal of Physics: Conference Series|
|State||Published - Oct 30 2019|
|Event||30th IUPAP Conference on Computational Physics, CCP 2018 - Davis, United States|
Duration: Jul 29 2018 → Aug 2 2018