Efficient simulations of spectra and transport for multiorbital quantum impurities

Quantum impurity calculations become challenging when multiple correlated orbitals are treated explicitly, particularly in nonequilibrium steady states. We introduce Coupled-Cluster Coupled Lindblad (C$^3$L), a deterministic approach that combines the recently developed coupled-Lindblad compact bath representation with coupled-cluster theory to compute steady states and Green's functions directly in imaginary and real frequency. C$^3$L has favorable polynomial computational complexity and avoids the sign problem of quantum Monte Carlo (QMC). In a real-time multiorbital benchmark, it agrees closely with state-of-the-art QMC while reducing computational cost by four to five orders of magnitude, with a further 10--100-fold speedup on a GPU. Beyond the practical reach of established real-time QMC solvers, four-orbital nonequilibrium impurities with general interactions and biased reservoirs become accessible with C$^3$L. We obtain resonance-resolved transport signatures relevant to scanning tunneling microscopy experiments on molecular junctions.

Authors

Publication Details

Journal
arXiv (Cornell University)
Published
2026-11-03
DOI
https://doi.org/10.48550/arxiv.2611.05185
Primary Topic
Quantum many-body systems
Type
preprint
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preprint

Efficient simulations of spectra and transport for multiorbital quantum impurities

Hao-En Li, Zhen Huang, Lin Lin
arXiv (Cornell University)
Quantum many-body systems
preprint

Efficient simulations of spectra and transport for multiorbital quantum impurities

Hao-En Li, Zhen Huang, Lin Lin
preprint en

Abstract

Quantum impurity calculations become challenging when multiple correlated orbitals are treated explicitly, particularly in nonequilibrium steady states. We introduce Coupled-Cluster Coupled Lindblad (C$^3$L), a deterministic approach that combines the recently developed coupled-Lindblad compact bath representation with coupled-cluster theory to compute steady states and Green's functions directly in imaginary and real frequency. C$^3$L has favorable polynomial computational complexity and avoids the sign problem of quantum Monte Carlo (QMC). In a real-time multiorbital benchmark, it agrees closely with state-of-the-art QMC while reducing computational cost by four to five orders of magnitude, with a further 10--100-fold speedup on a GPU. Beyond the practical reach of established real-time QMC solvers, four-orbital nonequilibrium impurities with general interactions and biased reservoirs become accessible with C$^3$L. We obtain resonance-resolved transport signatures relevant to scanning tunneling microscopy experiments on molecular junctions.

arXiv (Cornell University)
Quantum many-body systems
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