QMC studies of the Antiferromagnetic phase Transition in the 3D Hubbard Model

Hou-Ji Shao, Yu‐Xuan Wang, De-Zhi Zhu +9 more

Roland Münzner, Adolfo Avella, Ferdinando Mancini

Yuan-Yao He, Bing Yang

Fermi-Hubbard model is a fundamental lattice model describing correlated electron systems in condensed matter physics and is closely related to high-temperature superconductivity. In recent years, cold-atom quantum simulations have become an important paradigm for studying the Fermi-Hubbard model, and advances in quantum many-body computations have contributed to our understanding of its fundamental properties. Notably, a recent ultracold-atom experiment achieving the well-known antiferromagnetic (AFM) phase transition in the three-dimensional (3D) Hubbard model represents a key step in quantum simulation, laying a foundation for exploring the link between the quantum magnetism and high-temperature superconductivity. In this paper, the experimental and theoretical research progress of Fermi-Hubbard model in 3D systems is reviewed, the development history and present status in this field are discussed, and the future development direction is also prospected. The paper is organized as follows. To begin with, recent progress of observing AFM phase transitions in the 3D Hubbard model is reviewed, focusing on an ultracold-atom experiment conducted by the research group at the University of Science and Technology of China (USTC). Next, a theoretical introduction to the fundamental properties of the 3D Hubbard model is provided, in which prior theoretical studies is summarized, the current research status is outlined, and some unresolved or under-explored problems are discussed. In Section 3, the quantum simulation of the Hubbard model using ultracold atoms in optical lattices is discussed, and the basic principle, historical developments and key challenges are outlined. The USTC team overcame these challenges through innovative techniques such as atom cooling, large-scale uniform box traps, and precise measurements of the AFM structure factor. Their work successfully confirms the AFM phase transition via the critical scaling analysis. Finally, the significance of this achievement is emphasized, and the future research prospects of the 3D Hubbard model are discussed, including experimental studies on the doped regions and related theoretical benchmarks.

Fanjie Sun, Yongbiao Xiao

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.

Michael Plischke

Jannis Ehrlich, Carsten Honerkamp A, Stefan Blügel