The quantum computation of molecular response properties on near-term quantum hardware is a topic of substantial interest. Computing these properties directly in the frequency domain is desirable, but the circuits require large depth if the typical hardware gate set consisting of single- and two-qubit gates is used. While high-fidelity multipartite gates have been reported recently, their integration into quantum simulation and the demonstration of improved accuracy of the observable properties remains to be shown. Here, we report the application of a high-fidelity multipartite gate, the iToffoli gate, to the computation of frequency-domain response properties of diatomic molecules. The iToffoli gate enables a ~50% reduction in circuit depth and ~40% reduction in circuit execution time compared to the traditional gate set. We show that the molecular properties obtained with the iToffoli gate exhibit comparable or better agreement with theory than those obtained with the native CZ gates. Our work is among the first demonstrations of the practical usage of a native multi-qubit gate in quantum simulation, with diverse potential applications to near-term quantum computation.

近期量子硬件上分子响应特性的量子计算是一个备受关注的话题。直接在频域中计算这些属性是可取的，但如果使用由单量子位门和两个量子位门组成的典型硬件门集，则电路需要很大的深度。虽然最近报道了高保真多部分门，但它们与量子模拟的集成以及可观察特性的准确性提高的演示仍有待展示。在这里，我们报告了高保真多部分门（iToffoli 门）在双原子分子频域响应特性计算中的应用。与传统门组相比，iToffoli 门可减少约 50% 的电路深度和约 40% 的电路执行时间。我们表明，与使用原生 CZ 门获得的分子特性相比，使用 iToffoli 门获得的分子特性表现出与理论相当或更好的一致性。我们的工作是在量子模拟中实际使用本机多量子位门的首批演示之一，在近期量子计算中具有多种潜在应用。