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arXiv:2609.25494

Efficiency of Continuous-Time Quantum Monte Carlo Updates in the Ferromagnetic State of the Doped SU(3) Fermi-Hubbard Model

Juntaro Fujii, Kazuki YAMAMOTO, Akihisa Koga

Published Sep 21, 2026• 0 citations
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Abstract

We investigate the sampling efficiency in a segment-based continuous-time hybridization-expansion quantum Monte Carlo solver within dynamical mean-field theory for the doped SU(3) Fermi-Hubbard model. Focusing on the low-temperature and strong-coupling regime, where a ferromagnetic state appears upon hole doping away from one-third filling, we compare several update schemes. Adding the double-flip update to the basic local update yields the smallest integrated autocorrelation time of the majority-flavor occupation in the ferromagnetic regime, whereas adding the flavor-permutation update is the most effective in the paramagnetic regime. We further clarify the origin of this difference by analyzing the characteristic occupation changes caused by accepted updates.

DOI
10.48550/arxiv.2609.25494

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We investigate the sampling efficiency in a segment-based continuous-time hybridization-expansion quantum Monte Carlo solver within dynamical mean-field theory for the doped SU(3) Fermi-Hubbard model. Focusing on the low-temperature and strong-coupling regime, where a ferromagnetic state appears upon hole doping away from one-third filling, we compare several update schemes. Adding the double-flip update to the basic local update yields the smallest integrated autocorrelation time of the majority-flavor occupation in the ferromagnetic regime, whereas adding the flavor-permutation update is the most effective in the paramagnetic regime. We further clarify the origin of this difference by analyzing the characteristic occupation changes caused by accepted updates.
We investigate an SU(3) Fermi-Hubbard model on a hypercubic lattice at finite temperatures, combining dynamical mean-field theory with continuous-time quantum Monte Carlo simulations. Taking strong correlations into account carefully, we find a ferromagnetically ordered state, in which one of the three components becomes dominant, when holes are doped away from one-third filling. Furthermore, we demonstrate that this ferromagnetically ordered phase undergoes a first-order transition to a paramagnetic state. We clarify the stability of the ferromagnetically ordered state against interaction strength, hole doping, and temperatures. The relevance of generalized Nagaoka ferromagnetism is also addressed, by comparing the results on the Bethe lattice.
We study a ferromagnetic instability in a single-band Hubbard model on the hypercubic lattice away from half filling. Using dynamical mean-field theory with the continuous-time quantum Monte Carlo simulations based on the segment algorithm, we calculate the magnetic susceptibility in the weak and strong coupling regions systematically. We then find how ferromagnetic fluctuations are enhanced when the interaction strength and density of holes are varied. The efficiency of the double flip updates in the Monte Carlo simulations is also addressed.
With the success of dynamical mean-field theories, solvers for quantum-impurity problems have become an important tool for the numerical study of strongly correlated systems. Continuous-time quantum Monte Carlo sampling of the expansion in powers of the hybridization between the ``impurity'' and the bath provides a powerful solver when interactions are strong. Here we show that the usual updates that add or remove a pair of creation-annihilation operators are rigorously not ergodic for several classes of broken symmetries that involve spatial components. We show that updates with larger numbers of simultaneous updates of pairs of creation-annihilation operators remedy this problem. As an example, we apply the four-operator updates that are necessary for ergodicity to the case of ddd-wave superconductivity in plaquette dynamical mean-field theory for the one-band Hubbard model. While the results are qualitatively similar to those previously published, they are quantitatively better than previous ones, being closer to those obtained by other approaches.
We study the ferromagnetic instability in an SU(NNN) Fermi-Hubbard model on the hypercubic lattice. Combining dynamical mean-field theory with continuous-time quantum Monte Carlo simulations, we find that, in the strong-coupling regime at low temperatures, ferromagnetically ordered (FM) states develop away from the commensurate fillings. In the particle-doped SU(333) system near one-third filling, the FM state is accompanied by a spontaneous flavor-selective Mott state, where two of the three flavors are Mott insulating while the remaining flavor is metallic. Since particles in the metallic flavor can almost freely move on the lattice without correlation effects, the ordered state is stabilized by the kinetic-energy gain of the doped particles. This is similar to the generalized Nagaoka ferromagnetism discussed in the one-hole-doped system at one-third filling. In the SU(444) case, we find that six distinct types of FM states appear as the particle density varies. The results uncover the nature of the FM state in the SU(NNN) Fermi-Hubbard systems and highlight the rich magnetic behavior enabled by enlarged internal symmetries.
We study a ferromagnetic instability in a doped single-band Hubbard model by means of dynamical mean-field theory with the continuous-time quantum Monte Carlo simulations. Examining the effect of the strong correlations in the system on the hypercubic and Bethe lattice, we find that the ferromagnetically ordered state appears in the former, while it does not in the latter. We also reveal that the ferromagnetic order is more stable in the case that the noninteracting density of states (DOS) exhibits a slower decay in the high-energy region. The present results suggest that, in the strong-coupling regime, the high-energy part of DOS plays an essential role for the emergence of the ferromagnetically ordered state, in contrast to the Stoner criterion justified in the weak-interaction limit.
We implement a multiorbital cluster dynamical mean-field theory (DMFT) by improving a sample update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the spin-flip and pair-hopping interactions in the two-orbital systems mitigates the sign problem, giving an efficient way to deal with these interactions. In particular, in the single-site DMFT, we see that the negative signs vanish. We apply the method to the two-dimensional two-orbital Hubbard model at half-filling, where we take into account the short-range spatial correlation effects within a four-site cluster. We show that, compared to the single-site DMFT results, the critical interaction value for the metal-insulator transition decreases and that the effects of the spin-flip and pair-hopping terms are less significant in the parameter region we have studied. The present method provides a firm starting point for the study of intersite correlations in multiorbital systems. It also has a wide applicable scope in terms of realistic calculations in conjunction with density functional theory.