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.
Dedong Wan, Xiaopeng Li, Yi Fan et al.· 0 citations
The scalability of fault-tolerant neutral-atom quantum computers is constrained by the latency of shuttling with optical tweezers, imposing a stringent trade-off between qubit overhead and circuit depth in quantum algorithm compilation. Here we propose a hardware-efficient, shuttling-free architecture that achieves all-to-all connectivity. Remote Rydberg atoms are resonantly entangled through a microwave ``Cat Bus''---a cavity mode autonomously stabilized in a bosonic cat state. The Cat Bus natively supports the highly parallelized execution of one-to-many $\mathrm{CZ}^n$ gates with exponentially suppressed crosstalk. We derive the resulting cat--atom error channel from the underlying interactions and physical constraints. For fault-tolerant operation, we develop a hardware-aware scheduling scheme that exploits the native cat--atom $\mathrm{CZ}^{n}$ gate to construct a syndrome-extraction circuit with minimum depth. We benchmark the architecture using hypergraph-product (HGP) codes and estimate a 180-fold reduction in syndrome-extraction cycle time at $N=10^5$ data qubits compared with an atom-rearrangement-based architecture. Under matched two-qubit depolarizing noise, the corresponding error threshold increases from $0.55\%$ to $0.72\%$. Under the hardware-derived error model, we obtain a threshold of $0.80\%$, corresponding to a threshold cooperativity of $C_{\mathrm{th}}=7.8 \times 10^4$, compatible with experimentally accessible parameters for Rydberg-coupled microwave-cavity systems. By avoiding atom transport, the Cat Bus provides a route towards high-speed, fault-tolerant neutral-atom quantum computation.
Yanyan Chen, Xinyang Yu, Yueyang Min et al.· 0 citations
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