# Full self-consistency in Fermi-orbital self-interaction correction

## TL;DR

This paper introduces a new algorithm for FLOSIC that achieves full self-consistency, improving accuracy and lowering total energies in density functional calculations.

## Contribution

A novel algorithm for FLOSIC that ensures full self-consistency with minimal additional computational cost.

## Key findings

- Total energies are lower with the new self-consistent method.
- The new algorithm maintains computational efficiency.
- Improved accuracy in systems with strongly changed occupied manifolds.

## Abstract

The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital self-interaction correction (FLOSIC) solves the size-extensivity problem, allowing its use in periodic systems and resulting in better accuracy in finite systems. Although the previously published FLOSIC algorithm [J. Chem. Phys. 140, 121103 (2014)] appears to work well in many cases, it is not fully self-consistent. This would be particularly problematic for systems where the occupied manifold is strongly changed by the correction. In this paper we demonstrate a new algorithm for FLOSIC to achieve full self-consistency with only marginal increase of computational cost. The resulting total energies are found to be lower than previously reported non-self-consistent results.