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arXiv · 2201.03099

Interaction expansion inchworm Monte Carlo solver for lattice and impurity models

Jia Li·Yang Yu·Emanuel Gull·Guy Cohen
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Abstract

Multi-orbital quantum impurity models with general interaction and hybridization terms appear in a wide range of applications including embedding, quantum transport, and nanoscience. However, most quantum impurity solvers are restricted to a few impurity orbitals, discretized baths, diagonal hybridizations, or density-density interactions. Here, we generalize the inchworm quantum Monte Carlo method to the interaction expansion and explore its application to typical single- and multi-orbital problems encountered in investigations of impurity and lattice models. Our implementation generically outperforms bare and bold-line quantum Monte Carlo algorithms in the interaction expansion. So far, for the systems studied here, it remains inferior to the more specialized hybridization expansion and auxiliary field algorithms. The problem of convergence to unphysical fixed points, which hampers so-called bold-line methods, is not encountered in inchworm Monte Carlo.

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Jia Li, Yang Yu, Emanuel Gull, Guy Cohen. 2022-01-09. Interaction expansion inchworm Monte Carlo solver for lattice and impurity models. https://doi.org/10.1103/physrevb.105.165133

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