3-Body Scattering (3BS) theory of on-site correlation in narrow band materials

TL;DR

This paper introduces a new theoretical approach combining first-principles band calculations with on-site correlation effects to better understand electron behavior in narrow band materials, enabling direct comparison with spectroscopic data.

Contribution

It develops a 3-Body Scattering (3BS) theory that integrates multi-orbital Hubbard models with configuration-interaction schemes for improved spectral function calculations.

Findings

Accurately models electron spectral functions in narrow band materials.

Bridges first-principles calculations with many-body correlation effects.

Provides a framework for direct comparison with spectroscopic experiments.

Abstract

We present the results of a recently developed approach where the interplay between the itinerant and localized character of electrons in narrow band materials is described by adding on-site correlation effects to a first principle band calculation: the single particle band states are treated as mean field solutions of a multi-orbital Hubbard Hamiltonian and the many-body term associated to localized e-e interaction is described in a configuration-interaction scheme. The method allows to calculate hole and electron spectral functions which can be directly compared with spectroscopical results.