Huang Kaixuan, Cai Xiaoxia, Li Hao, Ge Zi-Yong, Hou Ruijuan, Li Hekang, Liu Tong, Shi Yunhao, Chen Chitong, Zheng Dongning, Xu Kai, Liu Zhi-Bo, Li Zhendong, Fan Heng, Fang Wei-Hai
The Key Laboratory of Weak Light Nonlinear Photonics, Ministry of Education, Teda Applied Physics Institute and School of Physics, Nankai University, Tianjin 300457, China.
Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
J Phys Chem Lett. 2022 Oct 6;13(39):9114-9121. doi: 10.1021/acs.jpclett.2c02381. Epub 2022 Sep 26.
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical computers. While quantum computers hold the promise of solving this problem more efficiently in the long run, existing quantum algorithms requiring deep quantum circuits are infeasible for near-term noisy quantum processors. Herein, we introduce a pragmatic variational quantum response (VQR) algorithm for response properties, which circumvents the need for deep quantum circuits. Using this algorithm, we report the first simulation of linear response properties of molecules including dynamic polarizabilities and absorption spectra on a superconducting quantum processor. Our results indicate that a large class of important dynamical properties, such as Green's functions, are within the reach of near-term quantum hardware using this algorithm in combination with suitable error mitigation techniques.
模拟分子的响应特性对于解释实验光谱学和加速材料设计至关重要。然而，对于经典计算机上的电子结构方法而言，这仍然是一个长期存在的计算挑战。虽然量子计算机有望从长远来看更有效地解决这个问题，但现有的需要深度量子电路的量子算法对于近期有噪声的量子处理器来说是不可行的。在此，我们引入了一种用于响应特性的实用变分量子响应（VQR）算法，该算法无需深度量子电路。使用该算法，我们首次在超导量子处理器上模拟了分子的线性响应特性，包括动态极化率和吸收光谱。我们的结果表明，使用该算法并结合适当的误差缓解技术，一大类重要的动力学性质，如格林函数，在近期量子硬件的能力范围内。
