发表机构
Mitsubishi Chemical Corporation; Keio University; Deloitte Tohmatsu LLC; TCG Centres for Research and Education in Science and Technology; IBM Research; JSR Corporation（三菱化学株式会社; 庆应义塾大学; 德勤松永有限责任公司; 科学与技术研究教育TCG中心; IBM研究院; JSR株式会社）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究展示了量子硬件在化学动力学中达到量子-经典盈亏平衡，通过张量网络电路压缩实现大环分子电子动力学的高效模拟，其速度与经典计算相当。
AI 中文摘要
在此，我们展示了化学动力学应用中量子-经典的盈亏平衡，达到了实用的精度，且量子硬件墙钟时间与估算的实际经典计算资源相当。具体而言，我们构建了一个基于张量网络电路压缩的电子动力学量子工作流，利用空间局域性，将电路压缩扩展到一维开放边界系统之外。这使得该工作流能够应用于硬件原生但经典上困难的问题。该工作流针对一维周期哈密顿量：仅在小区空间内为短时演化经典优化的电路，可以在空间和时间上复制，以构建整个系统的长时间动力学，而无需经典模拟相应的大规模演化。我们将该工作流应用于具有旋转周期性的环状共轭大环分子，即12量子比特的苯和120量子比特的[60]轮烯，通过将其电子结构嵌入IBM量子处理器的环路中。对于轮烯，空穴掺杂非平衡动力学的量子处理单元（QPU）墙钟时间变得与两种经典方法的估算墙钟时间相当，即基于含时变分原理的马约拉纳传播和矩阵乘积态时间演化；这对应于数十到数百个计算节点，具体取决于任务（每节点36个CPU核心），假设接近理想的并行扩展，使得量子计算进入与传统并行高性能计算资源相当的墙钟时间范围。我们还展示了一种混合量子-经典计算在精度和计算时间方面都是合理选择的情况。这些结果表明，量子硬件可以成为化学相关电子动力学的现实计算选项。
英文摘要
Here we demonstrate quantum--classical break-even for chemical dynamics applications, reaching useful accuracy with a quantum-hardware wall-clock time comparable to that estimated for practical classical computing resources. Specifically, we construct a quantum workflow for electronic dynamics based on tensor-network circuit compression leveraging spatial locality, extending circuit compression beyond one-dimensional open-boundary systems. This enables application of the workflow to problems that are hardware-native but classically hard. The workflow targets one-dimensional periodic Hamiltonians: circuits classically optimized only for short-time evolution within a small spatial region can be replicated in both space and time to construct long-time dynamics of the full system without classically simulating the corresponding large-scale evolution. We apply the workflow to cyclic conjugated macrocycles with rotational periodicity, 12-qubit benzene and 120-qubit [60]annulene, by embedding their electronic structure onto loops of IBM quantum processors. For the annulene, the quantum-processing-unit (QPU) wall-clock times for hole-doped nonequilibrium dynamics became comparable to the estimated wall-clock time of two classical methods, Majorana propagation and matrix-product-state time evolution based on the time-dependent variational principle; this corresponds to tens to hundreds of compute nodes depending on the task (36 CPU cores per node), even assuming ideal scaling, bringing the quantum calculation into a wall-clock-time regime comparable to conventional parallel high-performance-computing resources. We also show a situation in which a hybrid quantum--classical calculation is a reasonable choice in terms of both accuracy and computational time. These results show that quantum hardware can become a realistic computational option for chemically relevant electronic dynamics.
Comments21 pages
