paper

Mixed-configuration approximation for multiorbital systems out of equilibrium

arXiv:2507.10717 · doi:10.1103/j3c8-cy15

Abstract

We propose a mixed-configuration approximation based on single-band impurity solvers to efficiently study nonequilibrium multiorbital systems at moderate computational cost. In this work, we merge the approach with the so-called auxiliary master equation approach. As a 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 an impurity solver for dynamical mean-field theory (DMFT) to address the case of a realistic two-orbital 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 our method's potential to access nonequilibrium steady-state behavior in realistic multi-orbital materials. These findings provide a first step toward theoretical studies of the nonequilibrium properties of multi-orbital compounds directly in the real-frequency domain.

12 pages, 7 figures. Accepted version before publication in Phy. Rev. B: links to data repository and journal version are now available

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