标题： 量子计算机上的超精细耦合常数：性能、误差与未来展望 显示英文标题

标题： Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects

摘要： 我们首次在量子硬件上实现了电子自旋共振各向同性超精细耦合常数（HFCs）的计算。 作为示例测试案例，我们计算了羟基自由基（OH$^{\bullet}$）、一氧化氮（NO$^{\bullet}$）和三重态羟基阳离子（OH$^{+}$）的HFCs。 我们的方法将量子比特-ADAPT方法与活性空间框架中的非限制轨道优化相结合。 为了在当前硬件上准确测量所需的自旋单电子约化密度矩阵，我们采用了一种结合误差缓解、误差抑制和后选择的方法，包括我们自主研发的基于假设的读出和门误差缓解。 从量子硬件实验中获得的HFCs与经典硬件上的非限制完整活性空间自洽场计算结果一致。 这些结果标志着利用量子计算研究化学相关的分子性质迈出了重要一步，并突显了多方法误差策略在噪声中等规模量子时代的关键作用。 显示英文摘要

摘要： We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$), nitric oxide (NO$^{\bullet}$), and the triplet hydroxyl cation (OH$^{+}$). Our approach integrates the qubit-ADAPT method with unrestricted orbital optimization in an active space framework. To accurately measure the necessary spin one-electron reduced density matrices on current hardware, we employ a combination of error mitigation, error suppression, and post-selection, including our in-house developed ansatz-based readout and gate error mitigation. The HFCs obtained from the quantum hardware experiments align with results from unrestricted complete active space self-consistent field calculations on classical hardware. These results mark a significant step towards leveraging quantum computing for chemically relevant molecular properties and highlight the critical role of multi-method error strategies in the noisy intermediate-scale quantum era.