A Validation Framework for Quantum Simulation of Spin Dynamics against Inelastic Neutron Scattering and Classical Simulation
Abstract
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.
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BibTeX
@misc{buchs2026validation,
title = {{A Validation Framework for Quantum Simulation of Spin Dynamics against Inelastic Neutron Scattering and Classical Simulation}},
author = {Gilles Buchs and Elaine Wong and Anshumitra Baul and Kathleen E. Hamilton and Arnab Banerjee and Stephan Eidenbenz and Gábor B. Halász and Paul Kairys and Keerthi Kumaran and Thomas Maier and Thomas Naughton III and Elijah Pelofske and Vincent Russo and Allen Scheie and Yigit Subasi and D. Alan Tennant and Akram Touil and Travis S. Humble and Andrew T. Sornborger},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.01568},
eprint = {2607.01568},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.01568},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - A Validation Framework for Quantum Simulation of Spin Dynamics against Inelastic Neutron Scattering and Classical Simulation
AU - Gilles Buchs
AU - Elaine Wong
AU - Anshumitra Baul
AU - Kathleen E. Hamilton
AU - Arnab Banerjee
AU - Stephan Eidenbenz
AU - Gábor B. Halász
AU - Paul Kairys
AU - Keerthi Kumaran
AU - Thomas Maier
AU - Thomas Naughton III
AU - Elijah Pelofske
AU - Vincent Russo
AU - Allen Scheie
AU - Yigit Subasi
AU - D. Alan Tennant
AU - Akram Touil
AU - Travis S. Humble
AU - Andrew T. Sornborger
PY - 2026
DA - 2026/10/12
PB - arXiv
DO - 10.48550/arxiv.2607.01568
UR - https://arxiv.org/abs/2607.01568
AB - 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.
ER -