Multi-band D-TRILEX approach to materials with strong electronic correlations

TL;DR

The paper introduces a multi-band D-TRILEX method for accurately modeling strongly correlated multi-orbital electronic systems, capable of handling complex interactions and multiple atoms per unit cell.

Contribution

It develops a self-consistent multi-band D-TRILEX approach with numerical implementation for systems with frequency- and channel-dependent interactions.

Findings

Accurately describes small multi-band systems like the Hubbard-Kanamori dimer.

Effective for extended Hubbard and bilayer Hubbard models.

Handles long-range electronic interactions in complex materials.

Abstract

We present the multi-band dual triply irreducible local expansion (D-TRILEX) approach to interacting electronic systems and discuss its numerical implementation. This method is designed for a self-consistent description of multi-orbital systems that can also have several atoms in the unit cell. The current implementation of the D-TRILEX approach is able to account for the frequency- and channel-dependent long-ranged electronic interactions. We show that our method is accurate when applied to small multi-band systems such as the Hubbard-Kanamori dimer. Calculations for the extended Hubbard, the two-orbital Hubbard-Kanamori, and the bilayer Hubbard models are also discussed.