Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides

TL;DR

This paper introduces a novel first-principles computational scheme combining GW and dynamical mean field theory to accurately model the electronic properties of correlated transition metal oxides, capturing both local and screening effects.

Contribution

The first dynamical implementation of the combined GW+DMFT scheme for realistic materials, demonstrating improved accuracy in describing correlated electron systems.

Findings

Accurately reproduces photoemission spectra of SrVO3

Reinterprets the three-peak spectral structure as orbital effects

Shows good agreement with experimental data

Abstract

We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition metal oxide SrVO3 demonstrates that this schemes inherits the virtues of its two parent theories: a good description of the local low energy correlation physics encoded in a renormalized quasi-particle band structure, spectral weight transfer to Hubbard bands, and the physics of screening driven by long-range Coulomb interactions. Our data is in good agreement with available photoemission and inverse photoemission spectra; our analysis leads to a reinterpretation of the commonly accepted "three-peak structure" as originating from orbital effects rather than from the electron addition peak within the t2g manifold.