arXiv subjects

Yuan-Yao He

Publications and source records attributed to Yuan-Yao He.

At least 19 recordsLinked to original sources

arXiv2026

Finite-temperature quantum Monte Carlo study of Dirac quantum criticality: Algorithmic advances and comprehensive analysis

We present a systematic study of the quantum phase transition from a Dirac semimetal to an antiferromagnetic Mott insulator in the honeycomb-lattice Hubbard model, using finite-temperature auxiliary-field quantum Monte Carlo (AFQMC) simulations. Given the dynamical critical exponent $z=1$ at criticality, we scale the inverse temperature $β$ with the linear system size $L$, i.e., $βt=L$ (with $t$ as the hopping amplitude), to approach the thermodynamic and zero-temperature limits simultaneously. On the algorithmic front, we generalize the fast Fourier transform in path propagation to multi-sublattice systems and employ the delayed update technique in configuration updates to accelerate the AFQMC simulations. These advances enable us to access unprecedented system sizes of up to $3528$ sites (with $L=42$ and $βt = 42$). We additionally use twist-averaged boundary conditions to reduce the finite-size effects in computed observables. On the physical side, we determine the Dirac quantum criticality via finite-size scaling analysis of the spin correlations and off-diagonal single-particle Green's function, and locate the critical point at $U_c/t=3.731(4)$ with the critical exponents $ν=1.097(7)$, $η_ϕ=0.72(2)$ and $η_ψ=0.155(6)$. We further corroborate the critical point by examining several relevant quantities, including the quasiparticle weight, Fermi-liquid parameter, charge compressibility, $U$-derivative of double occupancy, and fidelity susceptibility. Our work establishes an independent benchmark for the chiral Heisenberg Gross-Neveu-Yukawa criticality in the honeycomb Hubbard model, offering a complementary perspective to previous ground-state simulations.

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arXiv2026

Computation of thermal entropy for the doped Hubbard Model

We develop a highly efficient framework for computing the thermal entropy in the doped Fermi-Hubbard model within the grand-canonical ensemble. The framework comprises four calculation schemes that express the entropy as path integrals in the parameter space of temperature, interaction strength, and chemical potential. The integrands involve only fundamental observables, including the total energy, fermion density, and double occupancy, which are readily accessible in a wide range of theoretical and numerical methods. We further derive useful Maxwell relations connecting the entropy to other quantities and present practical formulas for directly evaluating the grand potential. As an application, we compute the entropy of the doped Hubbard model in two and three dimensions, using the numerically unbiased auxiliary-field quantum Monte Carlo method. The test results show excellent agreement across the different schemes and quantitatively verify the Maxwell relations, confirming the reliability of the framework. In two dimensions, we further benchmark our entropy results in physically relevant parameter regimes against diagrammatic Monte Carlo calculations and observe excellent quantitative consistency between the two approaches. By providing an efficient and broadly applicable route for entropy evaluation, our work facilitates the thermodynamic characterization of complex correlated states in the doped Hubbard model.

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arXiv2026

Condensate Fraction Scaling and Berezinskii-Kosterlitz-Thouless Transition of Superconductivity and Superfluidity

Characterizing the superconducting and superfluid transitions in two-dimensional (2D) many-body systems is of broad interest and remains a fundamental issue. In this study, we establish the {\it condensate fraction} scaling as a highly efficient tool to achieve that and accordingly propose efficient schemes to accurately determine the associated Berezinskii-Kosterlitz-Thouless (BKT) transitions. Using the 2D attractive Fermi-Hubbard model as a testbed and applying numerically exact auxiliary-field quantum Monte Carlo simulations, we access unprecedented system sizes (up to $64\times 64 = 4096$ lattice sites) and perform a comprehensive analysis for the temperature dependence and finite-size scaling of {\it condensate fraction} across the BKT transition. We demonstrate that this quantity exhibits algebraic scaling below the transition and exponential scaling above it, with significantly reduced finite-size effects comparing to the extensively studied on-site pairing correlator. This greatly improves the determination of BKT transition using moderate system sizes. We also extract finite-size BKT transition temperature from condensate fraction, and confirm its logarithmic correction on system size. Based on the accurately determined transition, we reveal that the specific heat displays an anomaly, showing a peak at a temperature slightly above BKT transition. Our findings should be generally applicable to 2D fermionic and bosonic systems hosting superconductivity or superfluidity.

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arXiv2026

Thermal Entropy, Density Disorder and Antiferromagnetism of Repulsive Fermions in 3D Optical Lattice

The celebrated antiferromagnetic (AFM) phase transition was realized in a most recent optical lattice experiment for the 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite this important progress, it was observed that the AFM structure factor (and also the critical entropy) reaches the maximum at an interaction strength $U/t\simeq 11.75$, which is significantly larger than the theoretical prediction of $U/t\simeq 8$. Here, we resolve this discrepancy by studying the interplay between the thermal entropy, density disorder, and antiferromagnetism in the half-filled 3D Hubbard model, using numerically exact auxiliary-field quantum Monte Carlo simulations. We have achieved an accurate entropy phase diagram, enabling us to simulate arbitrary entropy path on the temperature-interaction plane and track experimental parameters effectively. We find that above discrepancy can be quantitatively explained by the {\it entropy increase} associated with increasing interaction strength in experiment, and together by the lattice {\it density disorder} present in the experimental setup. We further investigate the entropy dependence of double occupancy and predict universal behaviors that could serve as valuable probes in future optical lattice experiments.

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arXiv2026

Thermal Signatures of the Slater-Mott Crossover in the Hubbard Model: From Double Occupancy to Antiferromagnetic Correlation Length

The interaction-driven crossover from a Slater insulator to a Mott insulator in the Néel-ordered ground state of the Hubbard model is a fundamental paradigm of strongly correlated electrons, yet its quantitative characterization has remained elusive. Here we establish a clear and experimentally accessible thermal criterion for this crossover via the sign change of the temperature derivative of double occupancy, $(\partial D/\partial T)_U$, near zero temperature. In the Slater regime, $(\partial D/\partial T)_U>0$ reflects the major role of charge fluctuations; in the Mott regime, the anomalous $(\partial D/\partial T)_U<0$, a manifestation of the Pomeranchuk effect, signals the dominance of low-energy spin superexchange physics. Using exact diagonalization and {\it numerically exact} quantum Monte Carlo simulations, we demonstrate that this criterion determines the crossover boundary at $U_{\rm cross}/t=4.0(2)$ for the half-filled two-dimensional Hubbard model. Furthermore, we obtain a consistent boundary independently from the maximum in the antiferromagnetic correlation length, which also arises from the superexchange physics. These two thermal signatures are theoretically unified through the local minimum of thermal entropy versus interaction $U$ at low temperatures. Our results offer a direct, measurable, and physically intuitive framework to identify the Slater-Mott crossover in optical lattice experiments.

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arXiv2026

Quantum Monte Carlo study of the metal-insulator crossover in the square-lattice Hubbard model

The interaction-driven evolution from a Fermi liquid to a Mott insulator is a hallmark of strongly correlated fermion systems. In this work, we present a {\it numerically unbiased} study of such metal-to-insulator crossover in the half-filled square-lattice Hubbard model at finite temperatures, employing auxiliary-field quantum Monte Carlo method. By jointly analyzing thermodynamic and dynamical observables, we establish the crossover diagram of the model in the temperature-interaction ($T$-$U$) plane. With increasing $U$, our numerical results reveal an extended crossover regime, which we refer to as the {\it Bad Metal}, that separates the Fermi liquid and Mott insulator. During the crossover, we also examine the antiferromagnetic spin correlations and observe pronounced nodal-antinodal dichotomy in the momentum-resolved single-particle spectral functions. Furthermore, we investigate the temperature dependence of several commonly used observables in the model. As representative results, we achieve an accurate map of the thermal entropy across the crossover diagram, and identify the parameter regions in which the model exhibits the Pomeranchuk cooling, characterized by an adiabatic cooling with increasing $U$. Beyond offering a more refined understanding of the crossover phenomenon, our work also provides valuable benchmark and guideline for future optical lattice experiments on the square-lattice Hubbard model.

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arXiv2026

Nagaoka supermetal in the particle-doped triangular Hubbard model

While the interplay of correlations and geometric frustration in doped Mott insulators provides a fertile ground for exotic quantum phases, the nature of the metallic state emerging upon particle doping remains poorly understood. In this work, we investigate the triangular-lattice Hubbard model with particle doping and provide compelling evidence for an intrinsic, interaction-driven quantum state, which we term the Nagaoka supermetal. This state is characterized by a sublinear temperature dependence in the DC resistivity, along with singular behaviors in the charge compressibility and zero-frequency spectral weight. To understand the origin of these singular properties, we derive an effective low-energy model and demonstrate that a higher-order Van Hove singularity emerges from the reconstructed dispersion. This singularity gives rise to a power-law divergence in the density of states, capturing the anomalous properties observed in the supermetallic regime. Our findings offer a new perspective on non-Fermi liquid states in geometrically frustrated systems and are directly accessible in current ultracold atom experiments.

cond-mat.quant-gas↗

arXiv2026

On the correlation between entanglement and the negative sign problem

In this work, we study the correlation between entanglement and the negative sign problem in quantum Monte Carlo for the simulation of low-dimensional strongly correlated quantum many body systems. Entanglement entropy characterizes the difficulty of many-body simulation with tensor network state related methods, while the average sign measures the difficulty in many-body simulation for a variety of quantum Monte Carlo methods. Although there exist cases where one type of method works better than the other, it is desirable to find the possible correlation between entanglement and average sign for general hard strongly correlated systems regarding computational complexity. We take the doped two-dimensional Hubbard model as an example and numerically calculate the doping evolution of both the entanglement in the ground state with Density Matrix Renormalization Group and the average sign in the Auxiliary Field Quantum Monte Carlo simulation at low temperature. The results show that they are indeed correlated. The entanglement entropy (average sign) shows a peak (dip) around 20% doping, indicating that it is the difficult region for both methods. The vicinity of 20% doping is also the most intriguing region in both the Hubbard model and cuprate high-Tc superconductors where competing states with close energy intertwine with each other. Recognizing the correlation between entanglement and average sign provides new insight into our understanding of the difficulty in the simulation of strongly correlated quantum many-body systems.

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arXiv2025

Accelerating ground-state auxiliary-field quantum Monte Carlo simulations by delayed update and block force-bias update

Ground-state auxiliary-field quantum Monte Carlo (AFQMC) methods have become key numerical tools for studying quantum phases and phase transitions in interacting many-fermion systems. Despite the broad applicability, the efficiency of these algorithms is often limited by the bottleneck associated with the {\it local update} of the field configuration. In this work, we propose two novel update schemes, the {\it delayed update} and {\it block force-bias update}, both of which can generally and efficiently accelerate ground-state AFQMC simulations. The {\it delayed update}, with a predetermined delay rank, is an elegantly improved version of the {\it local update}, accelerating the process by replacing multiple vector-vector outer products in the latter with a single matrix-matrix multiplication. The {\it block force-bias update} is a block variant of the conventional force-bias update, which is a highly efficient scheme for dilute systems but suffers from the low acceptance ratio in lattice models. Our modified scheme maintains the high efficiency while offering flexible tuning of the acceptance ratio, controlled by the block size, for any desired fermion filling. We apply these two update schemes to both the standard and spin-orbit coupled two-dimensional Hubbard models, demonstrating their speedup over the {\it local update} with respect to the delay rank and block size. We also explore their efficiencies across varying system sizes and model parameters. Our results identify a speedup of $\sim$$8$ for systems with $\sim$$1600$ lattice sites. Furthermore, we have investigated the broader applications as well as an application diagram of these update schemes to general correlated fermion systems.

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arXiv2025

Spin-triplet pairing instability in a two-dimensional repulsive Hubbard model

The search for superconductivity with unconventional pairing symmetry has been a central focus in the study of strongly correlated electron systems. In this work, we report a numerically exact study of the spin-triplet pairing in a two-dimensional Hubbard model with repulsive interactions, employing Determinant Quantum Monte Carlo method. The model includes next-nearest-neighbor and third-nearest-neighbor hopping terms, and maintains spin balance. By tuning the fermion filling close to a type-II van Hove singularity (vHs) in the model, we numerically investigate the ordering tendencies of several possible pairing channels with different symmetries. Our numerical results provide clear evidence for the spin-triplet $p$-wave pairing instability approaching low temperatures, as revealed by the vertex contribution to the pairing susceptibility. This signature becomes increasingly pronounced as the interaction strength increases in the weak to intermediate regime. We further find that, near the type-II vHs, the dominant spin-spin correlations in the system are ferromagnetic, suggesting its close relation to the spin-triplet pairing instability. Our findings offer a reliable approach to realize the spin-triplet $p$-wave superfluidity in the repulsive Hubbard model, from an unbiased numerical perspective.

cond-mat.quant-gas↗

arXiv2025

Competition of fermion pairing, magnetism, and charge order in the spin-doped attractive Hubbard gas

The tension between fermion pairing and magnetism affects numerous strongly correlated electron systems, from high-temperature cuprates to twisted bilayer graphene. Exotic forms of fermion pairing and superfluidity are predicted when attraction between fermions competes with spin doping. Here, we follow the evolution of fermion pairing and charge and spin order in a spin-imbalanced attractive Hubbard gas of fermionic $^{40}$K atoms, covering a wide range of densities, magnetizations, and interactions with single-atom resolution. At low spin imbalance and weak interactions, we find a mixture of nonlocal fermion pairs coexisting with itinerant excess fermions. For stronger interactions an effective hard-core Bose-Fermi mixture emerges. Spin doping drives a crossover from charge-density wave correlations to a Fermi liquid of polarons. Beyond a certain spin imbalance and interaction strength, we find evidence for the onset of combined spin- and pair-density wave order, a possible precursor for the existence of magnetized superfluidity in the attractive Hubbard system.

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arXiv2025

Observing Spatial Charge and Spin Correlations in a Strongly-Interacting Fermi Gas

In this work, we explore two-dimensional attractive Fermi gases at the microscopic level by probing spatial charge and spin correlations in situ. Using atom-resolved continuum quantum gas microscopy, we directly observe fermion pairing and study the evolution of two- and three-point correlation functions as inter-spin attraction is increased. The precision of our measurement allows us to reveal nonlocal anticorrelations in the pair correlation function, fundamentally forbidden by the mean-field result based on Bardeen-Cooper-Schrieffer (BCS) theory but whose existence we confirm in exact auxiliary-field quantum Monte Carlo calculations. We demonstrate that the BCS prediction is critically deficient not only in the superfluid crossover regime but also deep in the weakly attractive side. Guided by our measurements, we find a remarkable relation between two- and three-point correlations that establishes the dominant role of pair-correlations. Finally, leveraging local single-pair losses, we independently characterize the short-range behavior of pair correlations, via the measurement of Tan's Contact, and find excellent agreement with numerical predictions. Our measurements provide an unprecedented microscopic view into two-dimensional Fermi gases and constitute a paradigm shift for future studies of strongly-correlated fermionic matter in the continuum.

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arXiv2025

In search of exotic pairing in the Hubbard model: many-body computation and quantum gas microscopy

Pair density waves and exotic superconductivity have long been of strong interest, and have attracted much recent attention. We present a joint theoretical and experimental exploration of possible signatures of fermion pairing with finite center-of-mass momentum, or the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) order. Experimentally a doped and spin-imbalanced attractive two-dimensional Hubbard model is realized with a cold atomic gas in an optical lattice, and quantum gas microscopy is used to probe its properties. Computationally we study the same model with state-of-the-art constrained-path (CP) auxiliary field quantum Monte Carlo (AFQMC). Direct comparisons between experiment and computation on various short-range magnetic and charge correlations show excellent agreement. We then investigate these correlations, as well as pairing correlation functions, systematically to low temperatures with CP-AFQMC, and determine parameter regimes in density and magnetization where signatures of FFLO order may be observed. We show that the temperature at which precursors of such orders appear is already within reach of the current experiment. We discuss routes for direct experimental detection and measurements of such states.

cond-mat.quant-gas↗

arXiv2025

Ising phase transitions and thermodynamics of correlated fermions in a two-dimensional spin-dependent lattice potential

We present a {\it numerically exact} study of the Hubbard model with spin-dependent anisotropic hopping on the square lattice using auxiliary-field quantum Monte Carlo method. At half filling, the system undergoes Ising phase transitions upon cooling, leading to the formation of Ising-type antiferromagnetic order for repulsive interactions and charge-density wave order for attractive interactions at finite temperatures. By elegantly implementing the sign-problem-free condition and Hubbard-Stratonovich transformations, we achieve significant improvements in precision control of the numerical calculations and obtain highly accurate results of the transition temperatures from weak to strong interactions across representative anisotropies. We further characterize the system by examining the temperature dependence of various thermodynamic properties, including the energy, double occupancy, specific heat and charge susceptibility. Specifically, we provide unbiased numerical results of the entropy map on temperature-interaction plane, the critical entropy, and the spin, singlon and doublon correlations, all of which are directly measurable in optical lattice experiments. Away from half filling, we explore the behavior of the sign problem and investigate the possible emergence of stripe spin-density wave order in the system with repulsive interaction.

cond-mat.str-el↗

arXiv2025

Extended Metal-Insulator Crossover with Strong Antiferromagnetic Spin Correlation in Half-Filled 3D Hubbard Model

The Hubbard model at temperatures above the Néel transition, despite being a paramagnet, can exhibit rich physics due to the interplay of Fermi surface, on-site interaction $U$ and thermal fluctuations. Nevertheless, the understanding of the crossover physics remains only at a qualitative level, because of the intrinsically smooth behavior. Employing an improved variant of the {\it numerically exact} auxiliary-field quantum Monte Carlo algorithm equipped with numerical analytic continuation, we obtain a broad variety of thermodynamic and dynamical properties of the three-dimensional Hubbard model at half filling, quantitatively determine the crossover boundaries, and observe that the metal-insulator crossover regime, in which antiferromagnetic spin correlations appear strongest, exists over an extended regime in between the Fermi liquid for small $U$ and the Mott insulator for large $U$. In particular, the location of the most rapid suppression of double occupancy as $U$ increases, is found to fully reside in the metallic Fermi liquid regime, in contrast to the conventional intuition that it is a representative feature for entering the Mott insulator. Beside providing a reliable methodology for numerical study of crossover physics, our work can also serve as a timely and important guideline for the most recent optical lattice experiments.

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arXiv2024

Magnetic, thermodynamic, and dynamical properties of the three-dimensional fermionic Hubbard model: A comprehensive Monte Carlo study

The interplay between quantum and thermal fluctuations can induce rich phenomena at finite temperatures in strongly correlated fermion systems. Here we report a {\it numerically exact} auxiliary-field quantum Monte Carlo (AFQMC) study for the finite-temperature properties of three-dimensional repulsive Hubbard model at half filling. We concentrate on the complete temperature-interaction strength phase diagram of the model, which contains the low-temperature antiferromagnetic (AFM) long-range ordered phase and metal-insulator crossover (MIC) in the paramagnetic phase. Enabling access to unprecedented system sizes up to $20^3$, we achieve highly accurate results of the Néel transition temperature for representative values of on-site interaction $U$ via finite-size analysis of AFM structure factor. To quantitatively characterize the MIC above the Néel transition, we have developed fully new techniques allowing to compute the thermal entropy versus $U$ at fixed temperature and to directly calculate the $U$-derivative of double occupancy in AFQMC simulations. Then combining variously thermodynamic and dynamical observables, we establish an efficient scheme to precisely determine the boundaries for the MIC by cross-checking different observables. We also demonstrate the temperature dependence of many commonly used observables. Away from half filling, we explore the behavior of the sign problem and AFM spin correlation versus hole doping, and demonstrate the persistance of Néel AFM ordered phase to finite doping with limited results.

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arXiv2024

Nature of the mixed-parity pairing of attractive fermions with spin-orbit coupling in optical lattice

The admixture of spin-singlet and spin-triplet pairing states in superconductors can be typically induced by breaking spatial inversion symmetry. Employing the {\it numerically exact} auxiliary-field Quantum Monte Carlo method, we study such mixed-parity pairing phenomena of attractive fermions with Rashba spin-orbit coupling (SOC) in two-dimensional optical lattice at finite temperature. We systematically demystify the evolution of the essential pairing structure in both singlet and triplet channels versus the temperature, fermion filling, SOC and interaction strengths, via computing the condensate fraction and pair wave function. Our numerical results reveal that the singlet channel dominates in the fermion pairing and the triplet pairing has relatively small contribution to the superfluidity for physically relevant parameters. In contrast to the singlet channel mainly consisted of the on-site Cooper pairs, the triplet pairing has plentiful patterns in real space with the largest contributions from several nearest neighbors. As the SOC strengh increases, the pairing correlation is firstly enhanced and then suppressed for triplet pairing while it's simply weakened in singlet channel. We have also obtained the Berezinskii-Kosterlitz-Thouless transition temperatures through the finite-size analysis of condensate fraction. Our results can serve as quantitative guide for future optical lattice experiments as well as accurate benchmarks for theories and other numerical methods.

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arXiv2023

Gaussian variational method to Fermi Hubbard model in one and two dimensions

The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high computational cost and is restricted to small samples, especially in two or higher dimensions. Here, we introduce a variational method in the frame of fermionic Gaussian states, and obtain the ground states of one- and two-dimensional attractive Hubbard models via imaginary-time evolution. We calculate the total energy and benchmark the results in a wide range of interaction strength and filling factor with those obtained via exact two-body results, the density matrix renormalization group based on matrix product states (MPS), and projector Quantum Monte Carlo (QMC) method. For both 1D and 2D cases, the Gaussian variational method presents accurate results for total energy with a maximum systematic error ~4% in the intermediate interaction region. The accuracy of these results has negligible dependence on the system size. We further calculate the double occupancy and find excellent agreement with MPS and QMC, as well as the experimental results of cold quantum gases in optical lattices. The results suggest that the Gaussian pairing state is a good approximation to the ground states of attractive Hubbard model, in particular in the strong and weak coupling limits. Moreover, we generalize the method to the attractive Hubbard model with a finite spin-polarization, which can be mapped to the repulsive interaction case via particle-hole transformation, and obtain accurate results of ground state energy and double occupancy. Our work demonstrates the ability of the Gaussian variational method to extract ground state properties of strongly correlated many-body systems with negligible computational cost, especially of large size and in higher dimensions.

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