Accurate simulations of the Hubbard model are crucial to understanding strongly correlated phenomena, where small energy differences between competing orders demand high numerical precision. In this work, Neural Quantum States are used to probe the strongly coupled and underdoped regime of the square-lattice Hubbard model. We systematically compare the Hidden Fermion Determinant State and the Jastrow-Backflow ansatz, parametrized by a Vision Transformer, finding that in practice, their accuracy is similar. We also test different symmetrization strategies, finding that output averaging yields the lowest energies, though it becomes costly for larger system sizes. On cylindrical systems, we consistently observe filled stripes. On the torus, our calculations display features consistent with a doped Mott insulator, including antiferromagnetic correlations and suppressed density fluctuations. Our results demonstrate both the promise and current challenges of neural quantum states for correlated fermions.
Accurate simulations of the Hubbard model are crucial to understanding strongly correlated phenomena, where small energy differences between competing orders demand high numerical precision. In this work, Neural Quantum States are used to probe the strongly coupled and underdoped regime of the square-lattice Hubbard model. We systematically compare the Hidden Fermion Determinant State and the Jastrow-Backflow ansatz, parametrized by a Vision Transformer, finding that in practice, their accuracy is similar. We also test different symmetrization strategies, finding that output averaging yields the lowest energies, though it becomes costly for larger system sizes. On cylindrical systems, we consistently observe filled stripes. On the torus, our calculations display features consistent with a doped Mott insulator, including antiferromagnetic correlations and suppressed density fluctuations. Our results demonstrate both the promise and current challenges of neural quantum states for correlated fermions.
Abstract The rapid development of neural quantum states (NQS) has established it as a promising framework for studying quantum many-body systems. In this work, by leveraging the cutting-edge transformer-based architectures and developing highly efficient optimization algorithms, we achieve the state-of-the-art results for the doped two-dimensional (2D) Hubbard model, arguably the minimum model for high-Tc superconductivity. Interestingly, we find different attention heads in the NQS ansatz can directly encode correlations at different scales, making it capable of capturing long-range correlations and entanglements in strongly correlated systems. With these advances, we establish the half-filled stripe in the ground state of 2D Hubbard model with the next nearest neighboring hopping, consistent with experimental observations in cuprates. Our work establishes NQS as a powerful tool for solving challenging many-fermions systems.
Whether the ground state of the square lattice Hubbard model exhibits superconductivity remains a major open question, central to understanding high temperature cuprate superconductors and ultra-cold fermions in optical lattices. Numerical studies have found evidence for stripe-ordered states and superconductivity at strong coupling but the phase diagram remains controversial. Here, we show that one can resolve the subtle energetics of metallic, superconducting, and stripe phases using a new class of neural quantum state (NQS) wavefunctions that extend hidden fermion determinant states to Pfaffians. We simulate several hundred electrons using fast Pfaffian algorithms allowing us to measure off-diagonal long range order. At strong coupling and low hole-doping, we find that a non-superconducting filled stripe phase prevails, while superconductivity coexisting with partially-filled stripes is stabilized by a negative next neighbor hopping t-prime, with |t-prime| > 0.1. At larger doping levels, we introduce momentum-space correlation functions to mitigate finite size effects that arise from weakly-bound pairs. These provide evidence for uniform d-wave superconductivity at U = 4, even when t-prime = 0. Our results highlight the potential of NQS approaches, and provide a fresh perspective on superconductivity in the square lattice Hubbard model.
The recent development of Neural Quantum States (NQS) has established them as one of the most accurate methods for studying strongly correlated many-fermion systems, outperforming existing many-body approaches for large systems. However, NQS calculations are currently highly resource intensive. In this work, we introduce an improved Pareto frontier of efficiency and accuracy for NQS in the simulation of strongly correlated lattice fermions. This frontier is defined by two complementary backflow-related architectures: the Sparse Convolutional Ansatz for Lattice Electrons (SCALE), which achieves high computational efficiency, and the Accurate Convolutional ansatz for lattice Electrons (ACE), which delivers high variational accuracy, based on benchmark results on the Hubbard model and the t – J model on large lattice sizes. SCALE utilizes a tailored convolutional design to enable an efficient local update based on the low-rank update of determinants. This structure reduces the computational scaling from O ( N 4 ) to O ( N 3 ) in backflow methods, resulting in a practical speedup exceeding 40 × in our test cases while retaining accurate variational accuracy. As an application, we study the 1 / 8 -doped pure Hubbard model up to size 32 × 32 and find no significant energy difference between the horizontal and vertical unit-filled stripe states, in contrast to the half-filled stripe state when next-nearest-neighbor hoppings are included. ACE, conversely, employs a deep convolutional stack to maximize expressive power, achieving high accuracy on large systems. We perform extensive benchmark calculations on the Hubbard and t – J models with the two architectures. On the challenging repulsive Hubbard model, SCALE achieves variational energies competitive with leading methods at a fraction of the computational cost. Meanwhile, ACE achieves lower variational energies than previously reported results while requiring only one-sixth of the run-time for system size 16 × 4 . These NQS approaches provide , , and tools for exploring the rich physics of strongly correlated fermionic systems.
Simulating large, strongly interacting fermionic systems remains a major challenge for existing numerical methods. In this Letter, we introduce Gutzwiller projected hidden fermion determinant states (G-HFDS) to simulate the strongly interacting limit of the Fermi-Hubbard model, namely the t-J model, across the entire doping regime. We demonstrate that the G-HFDS achieve energies competitive with matrix product states on lattices as large as 10×10 sites while using several orders of magnitude fewer parameters, suggesting the potential for efficient application to even larger system sizes. This remarkable efficiency enables us to probe low-energy physics across the full doping range, providing new insights into the competition between kinetic and magnetic interactions and the nature of emergent quasiparticles. Starting from the low-doping regime, where magnetic polarons dominate the low energy physics, we track their evolution with increasing doping and different next-nearest neighbor hopping amplitudes through analyses of spin and polaron correlation functions as well as the Fermi surface. Our findings demonstrate the potential of determinant-based neural quantum states with an inherent fermionic sign structure, opening the way for simulating large-scale fermionic systems at any particle filling.
Neural quantum states provide a flexible and scalable framework for strongly correlated systems. This thesis develops and benchmarks variational neural ansÀtze for fermionic lattice models, targeting ground states and low-lying excited states, with a particular focus on architectural performance. The constructions embed known structure such as fermionic antisymmetry, lattice translations, and total momentum while learning the remaining correlations efficiently in log amplitude. In the first part, we introduce a single dimensionless, intensive accuracy indicator, the V-score. Defined from the mean energy and energy variance of a state, it enables objective, method-agnostic comparisons across system sizes, interaction strengths, and even distinct momentum sectors, including regimes without exact references. We use it as a unifying measure of variational quality throughout the thesis. In the second part, we introduce a symmetry-aware Slaterâ Backflowâ Jastrow ansatz for spinless fermions in the t-V model. A convolutional backflow is built to be translation equivariant and consistent with particle exchange, allowing quantum-number projection to a fixed momentum without additional forward passes. This state is used to target ground states and momentum-resolved excitations, and to probe ordering tendencies via structure factors. In the third part, we develop a momentum-projected vision-transformer ansatz (DefeViT) for the one-hole t-J family. The state is factorized in a fixed-hole frame with a neural amplitude for the mobile defect, then restored to a chosen total momentum by summing lattice translations with the appropriate fermionic phase. On square lattices and their diagonal extensions (t'-J'), the approach captures ground-state properties and single-hole dispersions and tracks how spin correlators and hole-centered bond textures evolve under frustration. Within this setting, physics-informed neural states provide compact and accurate descriptions of ground states and low-lying excited states.
The interplay between delocalization and repulsive interactions can cause electronic systems to undergo a Mott transition between a metal and an insulator. Here we use neural network hidden fermion determinantal states (HFDS) to uncover this transition in the disordered, fully connected Hubbard model. While dynamical mean-field theory (DMFT) provides exact solutions to physical observables of the model in the thermodynamic limit, our method allows us to directly access the wave function for finite system sizes well beyond the reach of exact diagonalization. We demonstrate how HFDS are able to obtain more accurate results in the metallic regime and in the vicinity of the transition than calculations based on a matrix product state (MPS) ansatz, for which the volume law of entanglement exhibited by the system is prohibitive. We use the HFDS method to calculate the energy and double occupancy, the quasiparticle weight and the energy gap and, importantly, the amplitudes of the wave function that provide a novel insight into this model. Our work paves the way for the study of strongly correlated electron systems with neural quantum states.