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Third-order strong-coupling impurity solver for real-frequency dynamical mean field theory: Accurate spectral functions for antiferromagnetic and photodoped states

Lei Geng1,*, Aaram J. Kim2,†, and Philipp Werner1

  • 1Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland
  • 2Department of Physics and Chemistry, DGIST, Daegu 42988, Korea

  • *Contact author: lei.geng@unifr.ch
  • †Contact author: aaram@dgist.ac.kr

Phys. Rev. B 112, 245119 – Published 8 December, 2025

DOI: https://doi.org/10.1103/jjjl-v1pj

Abstract

We present a real-frequency third-order strong-coupling impurity solver which employs quantics tensor cross interpolation (QTCI) for an efficient evaluation of the diagram weights. Applying the method to dynamical mean-field theory (DMFT) calculations of the single-band Hubbard model on the Bethe lattice, we clarify the interaction and temperature range in which the third-order approach yields accurate results. Since the calculations are implemented on the real-time/frequency axis, the detailed structure of spectral functions can be obtained without analytical continuation, as we demonstrate with examples for paramagnetic, antiferromagnetic, and photodoped states. Our work establishes a viable path toward high-order, real-frequency impurity solvers for both equilibrium and nonequilibrium DMFT studies.

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