Combining the Hybrid Functional Method with Dynamical Mean-Field Theory

TL;DR

This paper introduces a novel computational approach that combines hybrid functional methods with dynamical mean-field theory to accurately study the electronic structure of strongly correlated materials, demonstrated on cerium sesquioxide.

Contribution

The paper presents a new integrated method that enhances electronic structure calculations by combining hybrid functionals with dynamical mean-field theory.

Findings

Improved prediction of the pd-band gap in cerium sesquioxide.

Successful splitting of 4f-electron spectra into Hubbard bands.

Enhanced accuracy over standard density functional theory approximations.

Abstract

We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott-band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.