论文标题
NISQ设备上准确势能曲线的途径
A pathway to accurate potential energy curves on NISQ devices
论文作者
论文摘要
我们提出了一个实用的工作流程，以计算近中间量子（NISQ）设备上氢分子的势能曲线。所提出的方法使用推断方案来传递，只有少量量子位，完整的配置相互作用结果接近基础限制。我们表明，尽管模拟量子硬件的嘈杂性质所施加的局限性，但如果我们还估计了Hartree-Fock基态能量的期望值，则可以恢复现实的电子相关值。使用两个嘈杂的量子实验模型，我们评估了最多需要双Zeta基集的方案的性能（在这种情况下为3-21G），并与文献中最准确的Born-OppenHeeimer势能曲线进行比较。我们的灵活方法是使用简单的变性Ansatzs与直接缓解技术相结合的，因此我们希望它也适用于其他能量估计量子方案。
We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full configuration interaction results close to the basis-set limit. We show that despite the limitations imposed by the noisy nature of simulated quantum hardware, it is possible to recover realistic electronic correlation values, if we also estimate expectation values of the Hartree-Fock ground state energy. Using two models of noisy quantum experiments, we evaluate the performance of a scheme that requires at most a double-zeta basis set (3-21G, in this case) and compare with the most accurate Born-Oppenheimer potential energy curves available in the literature. Our flexible approach is implemented using simple variational ansatzes combined with straightforward mitigation techniques and thus we expect it to be also suitable for other energy estimation quantum schemes.
