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

Source: [Towards efficient density functional theory calculations without self-interaction: The Fermi-L\\"owdin orbital self-interaction correction](<https://www.sota2.com/research/paper/68fa3acf1e209131ce8cd7df>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-25T00:15:47.051Z

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

Published: 2019-10-23T17:26:38.000Z

## 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.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1910.10677>)

[PDF](<https://arxiv.org/pdf/1910.10677.pdf>)