Steady-state properties of multi-orbital systems using quantum Monte Carlo

A. Erpenbeck*, T. Blommel, L. Zhang, W. T. Lin, G. Cohen, E. Gull

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

A precise dynamical characterization of quantum impurity models with multiple interacting orbitals is challenging. In quantum Monte Carlo methods, this is embodied by sign problems. A dynamical sign problem makes it exponentially difficult to simulate long times. A multi-orbital sign problem generally results in a prohibitive computational cost for systems with multiple impurity degrees of freedom even in static equilibrium calculations. Here, we present a numerically exact inchworm method that simultaneously alleviates both sign problems, enabling simulation of multi-orbital systems directly in the equilibrium or nonequilibrium steady-state. The method combines ideas from the recently developed steady-state inchworm Monte Carlo framework [Erpenbeck et al., Phys. Rev. Lett. 130, 186301 (2023)] with other ideas from the equilibrium multi-orbital inchworm algorithm [Eidelstein et al., Phys. Rev. Lett. 124, 206405 (2020)]. We verify our method by comparison with analytical limits and numerical results from previous methods.

Original languageEnglish
Article number094104
JournalJournal of Chemical Physics
Volume161
Issue number9
DOIs
StatePublished - 7 Sep 2024

Funding

FundersFunder number
Advanced Scientific Computing Research
U.S. Department of Energy
National Science FoundationQIS 2310182
Israel Science Foundation2902/21
PAZY Foundation318/78
NSF-BSF2023720
Deutsche Forschungsgemeinschaft453644843
Office of ScienceBES-ERCAP0021805, DE-AC02-05CH11231
Basic Energy SciencesDE-SC0022088

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