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Noniterative Fermi-löwdin Orbitals For Self-interaction Correction.

Home
Noniterative Fermi-löwdin Orbitals For Self-interaction Correction.

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Noniterative Fermi-Löwdin Orbitals for Self-Interaction Correction.

Juan E Peralta¹, Koblar A Jackson¹, Mark R Pederson²

¹Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, United States.

The Journal of Physical Chemistry. A

|February 20, 2026

View abstract on PubMed

Summary

This summary is machine-generated.

We developed a faster noniterative Fermi-Löwdin orbital self-interaction correction (NIFLOSIC) method. This approach efficiently corrects electronic structure calculations, improving accuracy for molecular properties without iterative steps.

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Area of Science:

Computational chemistry
Electronic structure theory
Quantum chemistry

Background:

Self-interaction error is a significant issue in density functional theory (DFT).
Traditional Fermi-Löwdin orbital self-interaction correction (FLOSIC) requires computationally expensive iterative relaxation of Fermi orbital descriptors (FODs).

Purpose of the Study:

To introduce a computationally efficient noniterative Fermi-Löwdin orbital self-interaction correction (NIFLOSIC) method.
To provide a scalable alternative to FLOSIC for large-scale electronic structure calculations.

Main Methods:

Developed NIFLOSIC by eliminating iterative FOD relaxation using selected columns of the density matrix localization scheme.
Utilized the relationship between the electron localization function and FODs.

Employed a generalized Kohn-Sham framework with full density relaxation to minimize the Perdew-Zunger energy functional.

Main Results:

NIFLOSIC generates localized orbitals and FODs in a single, noniterative step.
The method reproduces results from fully self-consistent FLOSIC calculations.
Significant reduction in computational cost compared to traditional FLOSIC.

Conclusions:

NIFLOSIC offers a practical and scalable solution for self-interaction correction in electronic structure.
The method accurately improves frontier molecular orbital energies and dipole moments.
NIFLOSIC is suitable for large-scale applications despite total electronic energy not being ideal for thermochemistry.