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Updated: Jul 26, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Flexible class of exact Hubbard-Stratonovich transformations
Seher Karakuzu1, Benjamin Cohen-Stead2,3, Cristian D Batista2
1Center for Computational Quantum Physics, Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, USA.
Abstract:
We consider a class of Hubbard-Stratonovich transformations suitable for treating Hubbard interactions in the context of quantum Monte Carlo simulations. A tunable parameter p allows us to continuously vary from a discrete Ising auxiliary field (p=∞) to a compact auxiliary field that couples to electrons sinusoidally (p=0). In tests on the single-band square and triangular Hubbard models, we find that the severity of the sign problem decreases systematically with increasing p. Selecting p finite, however, enables continuous sampling methods such as the Langevin or Hamiltonian Monte Carlo methods. We explore the tradeoffs between various simulation methods through numerical benchmarks.
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