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arXiv:2404.09989 · SciPost Physics

Boosting determinant quantum Monte Carlo with submatrix updates: Unveiling the phase diagram of the 3D Hubbard model

Fanjie Sun, Yongbiao Xiao

Published Feb 17, 2025• 8 citations
arXivHTMLPDF

Abstract

Determinant Quantum Monte Carlo (DQMC) provides numerically exact solutions for strongly correlated fermionic systems but faces significant computational challenges with increasing system size. While submatrix updates were originally developed for Hirsch-Fye QMC with onsite interactions at finite temperatures, their comprehensive application in DQMC has remained unexplored despite noted algorithmic similarities. We present the first comprehensive application of submatrix updates in DQMC, significantly extending beyond the original scope by enabling simulations with extended interactions and at zero temperature. Building upon conventional fast updates and delay updates, our generalized implementation achieves an order-of-magnitude improvement in computational efficiency, enabling simulations of the half-filled Hubbard model on lattices up to 8,000 sites - a scale previously challenging with standard DQMC implementations. This enhanced computational capability allows us to accurately determine the finite-temperature phase diagram of the 3D Hubbard model at half-filling. Our findings not only shed light on the phase transitions within these complex systems but also pave the way for more effective simulations of strongly correlated electrons, potentially guiding experimental efforts in cold atom simulations of the 3D Hubbard model.

DOI
10.21468/scipostphys.18.2.055

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Determinant Quantum Monte Carlo (DQMC) provides numerically exact solutions for strongly correlated fermionic systems but faces significant computational challenges with increasing system size. While submatrix updates were originally developed for Hirsch-Fye QMC with onsite interactions at finite temperatures, their comprehensive application in DQMC has remained unexplored despite noted algorithmic similarities. We present the first comprehensive application of submatrix updates in DQMC, significantly extending beyond the original scope by enabling simulations with extended interactions and at zero temperature. Building upon conventional fast updates and delay updates, our generalized implementation achieves an order-of-magnitude improvement in computational efficiency, enabling simulations of the half-filled Hubbard model on lattices up to 8,000 sites - a scale previously challenging with standard DQMC implementations. This enhanced computational capability allows us to accurately determine the finite-temperature phase diagram of the 3D Hubbard model at half-filling. Our findings not only shed light on the phase transitions within these complex systems but also pave the way for more effective simulations of strongly correlated electrons, potentially guiding experimental efforts in cold atom simulations of the 3D Hubbard model.
Determinant quantum Monte Carlo (DQMC) is a widely used unbiased numerical method for simulating strongly correlated electron systems. However, the update process in DQMC is often a bottleneck for its efficiency. To address this issue, we propose a generalized delay update scheme that can handle both on-site and extended interactions. Our delay update scheme can be implemented in both zero-temperature and finite-temperature versions of DQMC. We apply the delay update scheme to various strongly correlated electron models and evaluate its efficiency under different conditions. Our results demonstrate that the proposed delay update scheme significantly improves the efficiency of DQMC simulations, enabling it to simulate larger system sizes.
We have performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). Here, we present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model and examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic orders at half-filling.
In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.
Analog quantum simulation based on ultracold atoms in optical lattices has catalyzed significant breakthroughs in the study of quantum many-body systems. These simulations rely on the statistical sampling of electronic Fock states, which are not easily accessible in classical algorithms. In this work, we modify the determinant quantum Monte Carlo by integrating a Fock-state update mechanism alongside the auxiliary field. This method enables efficient sampling of Fock-state configurations. The Fock-state restrictive sampling scheme further enables the pre-selection of multiple ensembles at no additional computational cost, thereby broadening the scope of simulation to more general systems and models. Employing this method, we analyze static correlations of the Hubbard model up to the fourth order and achieve quantitative agreement with cold-atom experiments. The simulations of dynamical spectroscopies of the Hubbard and Kondo-lattice models further demonstrate the reliability and advantage of this method. Ultracold atoms in optical lattices have advanced the study of quantum many-body systems but are challenging to replicate with classical algorithms. The authors propose a modified quantum Monte Carlo method which integrates Fock-state updates, enabling efficient simulations that match experimental results and extend to broader systems and models.
The recent discovery of several families of kagome materials and experimental realization of optical kagome lattices have stimulated growing numerical studies of interaction-driven correlated states on the kagome lattice. Among the available numerical approaches, determinant quantum Monte Carlo (DQMC) is a powerful method for investigating such strongly correlated states. However, the accessible system sizes of existing DQMC simulations remain limited, preventing reliable finite-size scaling analyses. Here we develop a general acceleration scheme based on fast Fourier transform (FFT) for propagator multiplications on composite lattices and combine it with the delay-update algorithm, enabling simulations on system sizes twice as large as those of previous DQMC studies, allowing reliable finite-size scaling analyses of the attractive kagome-lattice Hubbard model. Our large-scale simulations reveal the interaction-driven zero-temperature superfluid quantum criticality at the Dirac filling and provide reliable estimates of the associated critical exponents. Besides, we find no evidence that the previously proposed triangle-rule charge-density-wave order survives in the thermodynamic limit, suggesting that it is likely a finite-size effect. Moreover, for system sizes accessible in current two-dimensional optical lattice experiments, the combined FFT and delay-update scheme exhibits an effective computational cost scaling as N2.49N^{2.49}N2.49, substantially below the O(N3)\mathcal{O}(N^3)O(N3) computational cost of conventional DQMC simulations.
We present a finite-temperature canonical-ensemble determinant quantum Monte Carlo algorithm that enforces an exact fermion number and enables numerically stable simulations of correlated lattice fermions. We propose a stabilized QR update that reduces the computational complexity from standard cubic scaling O(βN3)O(βN^3)O(βN3) to linear scaling O(βNNe2)O(βN N_e^2)O(βNNe2​) with respect to the system size NNN, where NeN_eNe​ is the particle number. This yields a dramatic speedup in dilute regimes (Ne≪NN_e \ll NNe​≪N), opening unbiased access to large-scale simulations of strongly correlated low-density phases. We validate the method on the dilute Fermi gas with onsite Hubbard interactions, observing the suppression of the fermion sign problem in the dilute limit. Furthermore, we apply this approach to a one-dimensional flat-band system, where the canonical ensemble allows for precise control over filling. We reveal a ferromagnetic instability at low temperatures in the half-filling regime. Our linear-scaling approach provides a powerful tool for investigating emergent phenomena in dilute quantum matter.