Mixed-configuration approximation for multi-orbital systems out of equilibrium
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866915389953277952 |
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| author | Mazzocchi, Tommaso Maria Werner, Daniel Aichhorn, Markus Arrigoni, Enrico |
| author_facet | Mazzocchi, Tommaso Maria Werner, Daniel Aichhorn, Markus Arrigoni, Enrico |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_10717 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Mixed-configuration approximation for multi-orbital systems out of equilibrium Mazzocchi, Tommaso Maria Werner, Daniel Aichhorn, Markus Arrigoni, Enrico Strongly Correlated Electrons 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. |
| title | Mixed-configuration approximation for multi-orbital systems out of equilibrium |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2507.10717 |