Perspective on the Feasibility of Near-Term Quantum Simulation for Industrially Relevant Catalyst Materials
4 affiliations
- 1Phasecraft, 77 Charlotte Street, London, England, UK, W1T 4PW
- 2Department of Chemistry, University College London, 20 Gordon St, London, UK, WC1H 0AJ
- 3School of Chemistry
- 4Cardiff University Park Place
Abstract
Quantum simulation has been proposed as a route to treating strongly correlated electronic structure problems relevant to catalysis, but most existing studies focus on faulttolerant algorithms beyond current hardware capabilities. Here we assess the feasibility of near-term quantum simulation for catalytic materials through industrially relevant use cases. We consider zeolite clusters from classical QM/MM simulations relevant to NH3-SCR, and construct electronic active-space and embedding-based models of the catalytic active site. Using variational quantum eigensolver (VQE) ansätze, we estimate qubit requirements and circuit depths to produce the ground-state for both full and reduced Hamiltonians. Direct simulation of the full system is intractable on near-term devices, but fragmentation and active-space approaches, combined with low-rank Local Unitary Cluster Jastrow ansatz constructions, substantially reduce resource requirements. These results indicate that, while full catalytic models remain out of reach, reduced representations of chemically relevant fragments begin to approach the capacity of near-term quantum hardware. This highlights the role of physically informed model reduction in applying quantum simulation to applied materials problems.
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BibTeX
@misc{jones2026perspective,
title = {{Perspective on the Feasibility of Near-Term Quantum Simulation for Industrially Relevant Catalyst Materials}},
author = {G. Jones and E. Sheridan and A. Khedkar and J.A. Nasir and C.R.A. Catlow and Glenn Jones},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15011047/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011047/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Perspective on the Feasibility of Near-Term Quantum Simulation for Industrially Relevant Catalyst Materials
AU - G. Jones
AU - E. Sheridan
AU - A. Khedkar
AU - J.A. Nasir
AU - C.R.A. Catlow
AU - Glenn Jones
PY - 2026
DA - 2026/10/26
PB - ChemRxiv
DO - 10.26434/chemrxiv.15011047/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011047/v1
AB - Quantum simulation has been proposed as a route to treating strongly correlated electronic structure problems relevant to catalysis, but most existing studies focus on faulttolerant algorithms beyond current hardware capabilities. Here we assess the feasibility of near-term quantum simulation for catalytic materials through industrially relevant use cases. We consider zeolite clusters from classical QM/MM simulations relevant to NH3-SCR, and construct electronic active-space and embedding-based models of the catalytic active site. Using variational quantum eigensolver (VQE) ansätze, we estimate qubit requirements and circuit depths to produce the ground-state for both full and reduced Hamiltonians. Direct simulation of the full system is intractable on near-term devices, but fragmentation and active-space approaches, combined with low-rank Local Unitary Cluster Jastrow ansatz constructions, substantially reduce resource requirements. These results indicate that, while full catalytic models remain out of reach, reduced representations of chemically relevant fragments begin to approach the capacity of near-term quantum hardware. This highlights the role of physically informed model reduction in applying quantum simulation to applied materials problems.
ER -