Mixed-configuration approximation for multi-orbital systems out of equilibrium

TL;DR

This paper introduces a mixed-configuration approximation combining impurity solvers and the auxiliary master equation approach to efficiently study nonequilibrium multi-orbital systems, validated against quantum Monte Carlo results.

Contribution

The work presents a novel mixed-configuration approximation method for nonequilibrium multi-orbital systems, enabling efficient and accurate simulations at moderate computational costs.

Findings

Accurately reproduces QMC results for two-orbital impurity models at equilibrium.

Successfully applies to DMFT for layered structures, capturing charge polarization.

Demonstrates potential for studying nonequilibrium steady states in realistic materials.

Abstract

We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multi-orbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary master equation approach. As benchmark, we first show that our approach reproduces the results of quantum Monte Carlo (QMC) for two-orbital impurity models at equilibrium with overall good accuracy, especially for non-degenerate orbitals. We then use our approach as impurity solver for dynamical mean-field theory (DMFT) to address the case of a two-orbital, realistic layered structure, recovering the strong crystal-field-driven charge polarization observed by solving the DMFT self-consistent cycle with QMC, albeit slightly reduced. Finally, we address a prototype nonequilibrium setup by sandwiching this layer between metallic contacts subject to a bias voltage described by different chemical potentials. This simplified model demonstrates out method's potential to access nonequilibrium steady-state behavior of multi-orbital, realistic materials. These findings provide a first-step basis for theoretical studies of nonequilibrium properties of multi-orbital compounds directly in the real frequency domain.