Embedded quantum computing for many-body surface reaction

• URL: http://arxiv.org/abs/2607.27009v1
• Date: Wed, 29 Jul 2026 15:05:48 GMT
• Title: Embedded quantum computing for many-body surface reaction
• Abstract summary: QC-DFET maps surface-reaction active spaces to compact, environment-aware qubit Hamiltonians.<n>On Cu(111), QC-DFET treats active spaces up to 28 qubits and is validated through a hierarchy of experimentally constrained surface-chemistry challenges.
• Score: 13.708795792896032
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Predictive simulations of catalytic interfaces require correlated electronic-structure treatments that describe localized chemical transformations while retaining the influence of the extended metallic environment. We introduce QC-DFET, a quantum-computing density-functional embedding framework that maps surface-reaction active spaces to compact, environment-aware qubit Hamiltonians. A reaction-consistent active-space protocol preserves orbital continuity along reaction coordinates, while quantum-selected configuration interaction based on measurements from the Zuchongzhi superconducting quantum processor and strongly contracted perturbation theory capture static and dynamic correlation. On Cu(111), QC-DFET treats active spaces up to 28 qubits and is validated through a hierarchy of experimentally constrained surface-chemistry challenges. H2 dissociation/desorption tests balanced bond breaking and recombination barriers, CO adsorption tests site selectivity and metal-adsorbate bonding, and formate hydrogenation tests competing hydrogenation branches with different kinetic and thermodynamic signatures. Across these cases, QC-DFET reproduces bidirectional H2 barriers, recovers the observed top-site preference and adsorption strength of CO, and reconciles the experimentally benchmarked H2COO* reverse barrier with the lower forward barrier to HCOOH*. These results establish embedded quantum computing as a practical route to correlated surface-reaction energetics.

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