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Efficient simulations of spectra and transport for multiorbital quantum impurities
arXiv:2611.05185v1 Announce Type: cross 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.
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.
Chemical Physics (physics.chem-ph); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Strongly Correlated Electrons (cond-mat.str-el); Quantum Physics (quant-ph)
arXiv:2611.05185 [physics.chem-ph]
(or arXiv:2611.05185v1 [physics.chem-ph] for this version)
https://doi.org/10.48550/arXiv.2611.05185 arXiv-issued DOI via DataCite (pending registration)
Full text under the publisher's open licence · 163 words