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

TL;DR

This paper introduces an improved Fermi-L"owdin orbital self-interaction correction method for density functional theory, aiming to reduce self-interaction errors and enhance computational efficiency.

Contribution

The paper presents a novel approach to optimize Fermi-orbitals in FLO-SIC, improving the accuracy of self-interaction corrections in DFT calculations.

Findings

Demonstrates reduced self-interaction errors in test cases

Provides a more efficient optimization procedure

Shows improved total energy calculations

Abstract

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.