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Complex Fermi-Löwdin orbital self-interaction correction.

Kushantha P K Withanage¹, Koblar A Jackson², Mark R Pederson¹

¹Department of Physics, the University of Texas at El Paso, El Paso, Texas 79968, USA.

The Journal of Chemical Physics

|June 22, 2022

Summary

This summary is machine-generated.

Complex Fermi orbital descriptors in Fermi-Löwdin self-interaction-corrected density functional theory (FLOSIC) calculations yield lower total energies. Complex FLO-SIC (cFLOSIC) offers an improvement over real orbital calculations, particularly for systems with strong hybridization.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Density Functional Theory

Background:

Self-interaction error is a significant issue in standard density functional approximations.
Fermi-Löwdin self-interaction correction (FLOSIC) is a method to mitigate this error.
Previous FLOSIC implementations primarily used real orbitals.

Purpose of the Study:

To introduce and investigate the use of complex Fermi orbital descriptors (FODs) within the FLOSIC framework.
To compare the results of complex FLO-SIC (cFLOSIC) with real orbital FLOSIC (rFLOSIC) and Perdew-Zunger SIC (PZ-SIC).
To analyze the impact of complex orbitals on total energies and orbital properties.

Main Methods:

Implementation of complex Fermi orbital descriptors (FODs) in FLOSIC.
Performance of complex FLO-SIC (cFLOSIC) calculations using the local spin density approximation.
Detailed examination of the N2 molecule to analyze differences between real and complex Fermi-Löwdin orbitals (FLOs).

Main Results:

cFLOSIC calculations generally yield lower total energies compared to rFLOSIC.
The energy lowering in cFLOSIC is primarily attributed to the exchange-correlation component of the SIC.
Significant differences between real and complex solutions are observed for highly hybridized atomic orbitals and molecular bonds (e.g., triple bonds in N2).

Conclusions:

Complex FODs provide a more accurate description within the FLOSIC framework, leading to improved total energies.
The complex triple-bond orbitals in N2 exhibit a physically intuitive structure.
The study highlights that FLO centroids are not always optimal for FOD positioning in FLOSIC calculations.