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

2019/10/23 by Jackson, K. A., Peralta, J. E., Joshi, R. P. +4
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.1910.10677

Abstract

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.

Related

• Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density Functional Calculations
• A novel method of self interaction corrections in density functional calculations
• Self Interaction Corrected Density Functional Theory with Unitary Invariance: Applications to Molecules
• Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
• Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory