Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

Area of Science:

• Computational chemistry
• Quantum chemistry
• Materials science

Background:

• Standard density functional theory (DFT) methods suffer from self-interaction error.
• Accurate electronic structure calculations are crucial for predicting molecular properties.
• Developing robust self-interaction correction methods is an active area of research.

Purpose of the Study:

• To apply a novel Fermi-orbital based approach for self-interaction correction (SIC) to diverse molecular systems.
• To evaluate the accuracy of this SIC method in estimating ionization potentials.
• To investigate the transferability of Fermi orbital positions in similar molecular structures.

Main Methods:

• Implementation and application of the Fermi-orbital based self-interaction correction method.
• Calculations performed on a range of molecular systems, from diatomic to large organic molecules.
• Direct estimation of ionization potentials using calculated orbital eigenvalues.

Main Results:

• The Fermi-orbital based SIC method was successfully applied to various molecular systems.
• Accurate estimation of ionization potentials was achieved through direct analysis of orbital eigenvalues.
• Fermi orbital positions demonstrated transferability across structurally analogous molecules.

Conclusions:

• The Fermi-orbital based approach offers a promising avenue for correcting self-interaction errors in DFT.
• This method provides a reliable way to calculate ionization potentials.
• The transferability of Fermi orbital positions suggests potential for predictive modeling in related systems.