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

TL;DR

This paper applies a new Fermi-orbital based self-interaction correction method to various molecules, improving the accuracy of ionization potential estimations from DFT calculations beyond traditional local density approximation.

Contribution

It introduces the FOSIC method for self-interaction correction and demonstrates its application to diverse molecular systems for better ionization potential predictions.

Findings

FOSIC effectively reduces self-interaction errors in DFT.

Ionization potentials estimated from FOSIC align better with experimental data.

Applicable to molecules from diatomic to large organic compounds.

Abstract

The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based approach for the self-interaction correction (FOSIC) to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues.