Ma Huan, Liu Jie, Shang Honghui, Fan Yi, Li Zhenyu, Yang Jinlong
Hefei National Laboratory, University of Science and Technology of China Hefei 230088 China
State Key Laboratory of Computer Architecture, Institute of Computing Technology, Chinese Academy of Sciences Beijing 100190 China
Chem Sci. 2023 Feb 16;14(12):3190-3205. doi: 10.1039/d2sc06875c. eCollection 2023 Mar 22.
Exploring the potential applications of quantum computers in material design and drug discovery is attracting more and more attention after quantum advantage has been demonstrated using Gaussian boson sampling. However, quantum resource requirements in material and (bio)molecular simulations are far beyond the capacity of near-term quantum devices. In this work, multiscale quantum computing is proposed for quantum simulations of complex systems by integrating multiple computational methods at different scales of resolution. In this framework, most computational methods can be implemented in an efficient way on classical computers, leaving the critical portion of the computation to quantum computers. The simulation scale of quantum computing strongly depends on available quantum resources. As a near-term scheme, we integrate adaptive variational quantum eigensolver algorithms, second-order Møller-Plesset perturbation theory and Hartree-Fock theory within the framework of the many-body expansion fragmentation approach. This new algorithm is applied to model systems consisting of hundreds of orbitals with decent accuracy on the classical simulator. This work should encourage further studies on quantum computing for solving practical material and biochemistry problems.
在利用高斯玻色子采样证明量子优越性之后，探索量子计算机在材料设计和药物发现中的潜在应用正吸引着越来越多的关注。然而，材料和（生物）分子模拟中的量子资源需求远远超出了近期量子设备的能力。在这项工作中，提出了多尺度量子计算方法，通过整合不同分辨率尺度下的多种计算方法来对复杂系统进行量子模拟。在此框架下，大多数计算方法可以在经典计算机上高效实现，而将计算的关键部分留给量子计算机。量子计算的模拟规模在很大程度上取决于可用的量子资源。作为一种近期方案，我们在多体展开碎片化方法的框架内整合了自适应变分量子本征求解器算法、二阶微扰理论和哈特里 - 福克理论。这种新算法应用于由数百个轨道组成的模型系统，在经典模拟器上具有相当不错的精度。这项工作应会鼓励针对解决实际材料和生物化学问题的量子计算开展进一步研究。
