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Physical Review A

Progress towards neutron-scattering simulation on an analog quantum processor

Nora M. Bauer, Victor Ale, Pontus Laurell, Serena Huang, S. Watabe, D. M. Tennant, George Siopsis

Published Feb 25, 2025• 3 citations
Publisher

Abstract

Neutron-scattering characterization of materials allows for the study of entanglement and microscopic structure but is inefficient to simulate classically for comparison to theoretical models and predictions. However, quantum processors, notably analog quantum simulators, have the potential to offer an unprecedented, efficient method of Hamiltonian simulation by evolving a state in real time to compute phase transitions, dynamical properties, and entanglement witnesses. To elucidate the response of materials to neutron scattering, we present a method for simulating the spin dynamics in the transverse field Ising chain on QuEra's Aquila processor by calculating the dynamic structure factor (DSF) and propose a method for error mitigation. We provide numerical simulations and experimental results for the performance of the procedure on the hardware, up to a chain of length $L=25$. Additionally, the DSF result is used to compute the quantum Fisher information (QFI) density, where we confirm bipartite entanglement in the system experimentally.

DOI
10.1103/physreva.111.022442

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Neutron-scattering characterization of materials allows for the study of entanglement and microscopic structure but is inefficient to simulate classically for comparison to theoretical models and predictions. However, quantum processors, notably analog quantum simulators, have the potential to offer an unprecedented, efficient method of Hamiltonian simulation by evolving a state in real time to compute phase transitions, dynamical properties, and entanglement witnesses. To elucidate the response of materials to neutron scattering, we present a method for simulating the spin dynamics in the transverse field Ising chain on QuEra's Aquila processor by calculating the dynamic structure factor (DSF) and propose a method for error mitigation. We provide numerical simulations and experimental results for the performance of the procedure on the hardware, up to a chain of length L=25L=25L=25. Additionally, the DSF result is used to compute the quantum Fisher information (QFI) density, where we confirm bipartite entanglement in the system experimentally.
Neutron scattering characterization of materials allows for the study of entanglement and microscopic structure, but is inefficient to simulate classically for comparison to theoretical models and predictions. However, quantum processors, notably analog quantum simulators, have the potential to offer an unprecedented, efficient method of Hamiltonian simulation by evolving a state in real time to compute phase transitions, dynamical properties, and entanglement witnesses. Here, we present a method for simulating neutron scattering on QuEra's Aquila processor by measuring the dynamic structure factor (DSF) for the prototypical example of the critical transverse field Ising chain, and propose a method for error mitigation. We provide numerical simulations and experimental results for the performance of the procedure on the hardware, up to a chain of length L=25L=25L=25. Additionally, the DSF result is used to compute the quantum Fisher information (QFI) density, where we confirm bipartite entanglement in the system experimentally.
The dynamical structure factor is a central observable in condensed-matter physics, providing direct insight into the excitation spectrum and dynamical response of quantum materials. While it is traditionally accessed in real materials through inelastic neutron scattering, recent works have shown that analogous information can be extracted in quantum simulators using suitable dynamical protocols. So far, these approaches have been demonstrated mainly in paradigmatic integrable one-dimensional models. In this work, we use numerical emulations of a neutral-atom quantum processing unit to assess the feasibility of measuring the dynamical structure factor in a broader class of Ising-like spin systems. Beyond the standard one-dimensional transverse-field Ising chain, we benchmark the protocol in chains with dimerized interactions and in the two-dimensional transverse-field Ising model, where spectral properties are difficult to access with classical numerical methods at large scales. We further analyze the robustness of the protocol under realistic experimental conditions, including finite simulation times, pulse modulation, positional disorder, and laser noise. Our results show that neutral-atom quantum simulators can provide a practical route to probing dynamical response functions in regimes where classical simulations become increasingly demanding, paving the way toward experimental implementation.
Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform quantitatively reliable material simulations. We demonstrate that a superconducting quantum processor operating on up to 50 qubits can already produce meaningful, quantitative comparisons with inelastic neutron-scattering measurements of KCuF3_33​, a canonical realization of a gapless Luttinger liquid system with a strongly correlated ground state and a spectrum of emergent spinons. The quantum simulation is enabled by a quantum-classical workflow for computing dynamical structure factors (DSFs). The resulting spectra are benchmarked against experimental measurements using multiple metrics, highlighting the impact of circuit depth and circuit fidelity on simulation accuracy. Finally, we extend our simulations to a 1D XXZ Heisenberg model with next-nearest-neighbor (NNN) interactions and a strong anisotropy, producing a gapped excitation spectrum, which could be used to describe the CsCoX3_33​ compounds above the Néel temperature. Our results establish a framework for computing DSFs for quantum materials in classically challenging regimes of strong entanglement and long-range interactions, enabling quantum simulations that are directly testable against laboratory measurements.
The lack of methods to experimentally detect and quantify entanglement in quantum matter impedes our ability to identify materials hosting highly entangled phases, such as quantum spin liquids. We thus investigate the feasibility of using inelastic neutron scattering (INS) to implement a model-independent measurement protocol for entanglement based on three entanglement witnesses: one-tangle, two-tangle, and quantum Fisher information (QFI). We perform high-resolution INS measurements on Cs_{2}CoCl_{4}, a close realization of the S=1/2 transverse-field XXZ spin chain, where we can control entanglement using the magnetic field, and compare with density-matrix renormalization group calculations for validation. The three witnesses allow us to infer entanglement properties and make deductions about the quantum state in the material. We find QFI to be a particularly robust experimental probe of entanglement, whereas the one and two-tangles require more careful analysis. Our results lay the foundation for a general entanglement detection protocol for quantum spin systems.
Dynamical spin-structure factor (DSF) contains fingerprint information of collective excitations in interacting quantum spin systems. In solid state experiments, DSF can be measured through neutron scatterings. However, it is in general challenging to compute the spectral properties accurately via many-body simulations. Currently, quantum simulation and computation constitute a thriving research field, which are believed to provide a very promising platform for simulating quantum many-body systems. In this paper, we establish a link between the many-body dynamics and quantum simulations by studying the nonequilibrium DSF (nDSF) measured on direct product states, which are accessible in contemporary quantum simulators with Rydberg atoms, superconducting qubits, etc. Based on the many-body calculations of transverse field Ising chains, we find the nDSF can be used to sensitively probe the multispinon continua associated with the two-spinon creation and spinon-antispinon process, etc. Moreover, we further demonstrate that the low-energy spinons can be confined---forming spinon bound states---under a finite longitudinal field. Our results pave the way of quantum simulation and manipulation of fractional excitations in highly entangled quantum many-body systems.
Establishing quantum simulations as reliable tools for materials research requires quantitative validation against experiments and, where available, classical many-body calculations. For dynamical spin response, such validation remains challenging because experiment, classical simulation, and quantum simulation do not produce the same native observables. This challenge is increasingly relevant as quantum simulation protocols for dynamical response progress from theory to hardware-level benchmarking against neutron scattering data. The longer-term goal is to extend validation to classically intractable regimes accessible through future fault-tolerant implementations. Here, we develop a cross-pipeline validation framework for quantum simulation of dynamical spin response, using inelastic neutron scattering and classical many-body simulation as complementary experimental and computational anchors. The framework brings these pipelines to common momentum- and energy-resolved comparison levels through explicit forward and inverse observable maps, propagates uncertainty via covariance matrices or resampling, tests robustness to structured distortion, and evaluates agreement using a hierarchy of complementary metric families. It distinguishes stochastic uncertainty from robustness-induced distortion, carries both through the comparison chain, and uses the resulting metric-level uncertainty and distortion information to support layered validation at the pipeline, solver, and model levels. We also introduce actuator-aware feedback logic to improve agreement without obscuring the physical origin of any remaining mismatch. We close by outlining future extensions of this methodology, including upstream uncertainty and distortion modeling, adaptive feedback, asymmetric validation beyond full classical benchmarking, fault-tolerant workflows, and community infrastructure for reproducible validation.