Neural-quantum-state based downfolding of the three-band Emery model for cuprates and nickelates
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 10×10 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 tn. Notably, in all effective models, tn 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.
Related
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BibTeX
@misc{lange2026neuralquantumstate,
title = {{Neural-quantum-state based downfolding of the three-band Emery model for cuprates and nickelates}},
author = {Hannah Lange and Julius F. A. Tirpitz and Annabelle Bohrdt},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.38150},
eprint = {2609.38150},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.38150},
}
RIS
TY - UNPB
TI - Neural-quantum-state based downfolding of the three-band Emery model for cuprates and nickelates
AU - Hannah Lange
AU - Julius F. A. Tirpitz
AU - Annabelle Bohrdt
PY - 2026
DA - 2026/09/29
PB - arXiv
DO - 10.48550/arxiv.2609.38150
UR - https://arxiv.org/abs/2609.38150
AB - 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 10×10 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.
ER -