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Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional

Kamal Sharkas, Lin Li¹, Kai Trepte

¹Department of Chemical and Petroleum Engineering , University of Pittsburgh , Pittsburgh , Pennsylvania 15261 , United States.

The Journal of Physical Chemistry. A

|November 10, 2018

Summary

This summary is machine-generated.

Self-interaction error in density functional theory is addressed by a new Fermi-Löwdin orbital self-interaction correction (FLOSIC) method. This approach significantly improves reaction energy calculations, offering a practical solution for accurate density functional theory computations.

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Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Self-interaction error (SIE) is a significant limitation in standard Kohn-Sham density functional theory (DFT) approximations.
Existing methods to correct SIE often incur high computational costs and do not guarantee improved accuracy.

Purpose of the Study:

To evaluate the effectiveness of a novel Fermi orbital-based self-interaction correction method.
To assess the performance of this method for calculating reaction energies sensitive to SIE.

Main Methods:

Utilized the parameter-free Fermi-Löwdin orbital self-interaction correction (FLOSIC) approach.
Tested the method with Local Spin Density Approximation (LSDA) and Perdew-Burke-Ernzerhof (PBE) functionals.
Employed reaction energy datasets known to be sensitive to SIE.

Main Results:

FLOSIC combined with LSDA and PBE functionals yielded more accurate reaction energies compared to the uncorrected functionals.
The performance of FLOSIC-corrected functionals was comparable to hybrid functionals like PBE0 and LC-ωPBE.
Demonstrated significant improvement in SIE-affected calculations.

Conclusions:

The FLOSIC method presents a promising, computationally viable strategy for eliminating SIE in DFT.
This approach enhances the accuracy of reaction energy predictions, making DFT more reliable for various chemical applications.