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arXiv:2609.38150

Neural-quantum-state based downfolding of the three-band Emery model for cuprates and nickelates

Hannah Lange, Julius F. A. Tirpitz, Annabelle Bohrdt

Published Sep 29, 2026• 0 citations
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Abstract

Understanding the physics underlying high-temperature superconductivity in cuprates and, more recently, infinite-layer nickelates has remained a central challenge in condensed-matter physics. We establish neural quantum states (NQS), specifically Hidden Fermion Determinant States (HFDS), as a scalable variational approach to the three-band Emery model of the copper- and nickel-oxide layers in these materials. After benchmarking HFDS against matrix product states on width-two geometries, we study ground states of fully two-dimensional (2D) systems of up to $10\times10$ unit cells ($300$ sites). We characterize the momentum-space distribution of dopants and find a pronounced electron-hole dichotomy similar to cuprate experiments. We further downfold the three-band model to effective single-band descriptions by constructing interacting Wannier functions. We consider a wide range of parameters -- from the charge-transfer regime relevant to cuprates to the Hubbard-Mott regime of nickelates, as well as systematic scans of the charge-transfer gap that has been demonstrated to impact the critical superconducting temperatures. Across all regimes, the effective model significantly deviates from the usual Fermi-Hubbard model: The typical ratio $U/t$ is enhanced, some parameters experience a significant doping dependence, and sizable terms beyond the conventional Hubbard model are present, most notably a density-assisted hopping $t_n$. Notably, in all effective models, $t_n$ has the largest contribution to particle-hole asymmetry, rather than next-nearest-neighbor hopping contributions. The effective parameters sensitively depend on the charge-transfer energy, doping, and interaction ratios. Our results establish HFDS as an efficient tool for studying the 2D Emery model and demonstrate that single-band descriptions can require interaction terms generated by the underlying multi-band models.

DOI
10.48550/arxiv.2609.38150

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The microscopic origin of high-temperature superconductivity in cuprates remains one of the central open questions in condensed matter physics. Growing experimental and theoretical evidence suggests that the bare single-band Fermi-Hubbard model may not fully capture properties of cuprates such as superconductivity, motivating us to revisit the canonical three-band model of the copper-oxide planes - the Emery model - from which the single-band counterpart was originally derived. Here, we propose and analyze a quantum simulation scheme for realizing the Emery model in regimes relevant to cuprates and infinite-layer nickelates with today's ultracold atom quantum simulation platforms, enabling the exploration of the three-band physics on system sizes that are challenging for current numerical methods. Specifically, we show that a two-dimensional optical lattice with a superimposed pattern of repulsive potentials can be designed to study low-temperature properties for variable parameter regimes of the Emery model relevant to cuprates as well as infinite-layer nickelates. Our results pave the way for real material simulations with ultracold atom quantum simulators and a better understanding of the physics of unconventional superconductors.
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The microscopic origin of high-temperature superconductivity in cuprates remains one of the central open questions in condensed matter physics. Growing experimental and theoretical evidence suggests that the bare single-band Fermi-Hubbard model may not fully capture properties of cuprates such as superconductivity, motivating us to revisit the canonical three-band model of the copper-oxide planes - the Emery model - from which the single-band counterpart was originally derived. Here, we propose and analyze a quantum simulation scheme for realizing the Emery model in regimes relevant to cuprates and infinite-layer nickelates with today's ultracold atom quantum simulation platforms, enabling the exploration of the three-band physics on system sizes that are challenging for current numerical methods. Specifically, we show that a two-dimensional optical lattice with a superimposed pattern of repulsive potentials can be designed to study low-temperature properties for variable parameter regimes of the Emery model relevant to cuprates as well as infinite-layer nickelates. Our results pave the way for real material simulations with ultracold atom quantum simulators and a better understanding of the physics of unconventional superconductors.
We use the numerically unbiased determinant quantum Monte Carlo method to systematically investigate the three-orbital Emery model in the normal state in a wide range of local interactions, charge transfer energy, and doping levels. We focus on the influence of the on-site Hubbard Udd{U}_{dd}Udd​ and the charge transfer energy scale ${\ensuremath{\epsilon}}_{p}$ on the electronic properties via the orbital occupancies, local moments, spin correlations, and spectral properties. Rich features of the orbital-resolved local and momentum-dependent spectra are revealed to be associated with the possible Zhang-Rice singlet breakdown reflected by the peak splitting near the Fermi level in the heavily overdoped regime. Moreover, the pseudogap features at a small charge transfer energy scale (relevant to cuprates) are shown to diminish at larger ${\ensuremath{\epsilon}}_{p}$, which implies the weakening or absence of the pseudogap in the infinite-layer nickelates. Besides, an optimal value of ${\ensuremath{\epsilon}}_{p}$ is identified for maximizing the antiferromagnetic spin correlations. Our large-scale simulations provide additional insights into the well-established Emery model, particularly in the regime of heavily overdoped and/or large charge transfer energy scale.
Strongly-correlated electrons in transition-metal oxides give rise to intriguing emergent phenomena, including high-temperature superconductivity in cuprates. While simplified one-band Hubbard models capture some aspects, explicitly describing the interplay of copper and oxygen orbitals -- as in the three-band Emery model -- is essential to capture the full phenomenology of cuprates. Quantum simulators based on ultracold atoms offer a promising route to study such systems in a controlled setting, but realizing realistic multi-orbital Hubbard models remains challenging. Here we propose an optical superlattice architecture that implements the three-band Emery model with ultracold fermions. By combining lattice beams with controllable interference, we engineer orbital degrees of freedom that reproduce key features of the cuprate band structure, while enabling independent control of orbital-dependent interactions and charge-transfer energy. We show that single-particle quantum walks can benchmark the resulting tight-binding model. Using determinant quantum Monte Carlo, we further investigate thermodynamic properties in the undoped regime and find a finite-temperature metal-insulator crossover accompanied by the onset of antiferromagnetic correlations accessible in current experiments. Finally, we apply a Hamiltonian learning protocol enabling to infer effective single-band Hubbard models from experimental realizations of Emery models. Our results provide a practical pathway to simulate multi-orbital Hubbard physics with quantum gas microscopes.
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.