Decomposing imaginary time Feynman diagrams using separable basis functions: Anderson impurity model strong coupling expansion

by   Jason Kaye, et al.

We present a deterministic algorithm for the efficient evaluation of imaginary time diagrams based on the recently introduced discrete Lehmann representation (DLR) of imaginary time Green's functions. In addition to the efficient discretization of diagrammatic integrals afforded by its approximation properties, the DLR basis is separable in imaginary time, allowing us to decompose diagrams into linear combinations of nested sequences of one-dimensional products and convolutions. Focusing on the strong coupling bold-line expansion of generalized Anderson impurity models, we show that our strategy reduces the computational complexity of evaluating an Mth-order diagram at inverse temperature β from 𝒪(β^2M-1) for a direct quadrature to 𝒪(M log^M+1β), with controllable high-order accuracy. We benchmark our algorithm using third-order expansions for multi-band impurity problems with off-diagonal hybridization and spin-orbit coupling, presenting comparisons with exact diagonalization and quantum Monte Carlo approaches. In particular, we perform a self-consistent dynamical mean-field theory calculation for a three-band Hubbard model with strong spin-orbit coupling representing a minimal model of Ca_2RuO_4, demonstrating the promise of the method for modeling realistic strongly correlated multi-band materials. For expansions of low and intermediate order, in which diagrams can be enumerated, our method provides an efficient, straightforward, and robust black-box evaluation procedure. In this sense, it fills a gap between diagrammatic approximations of the lowest order, which are simple and inexpensive but inaccurate, and those based on Monte Carlo sampling of high-order diagrams.


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