量子分子动力学的量子模拟实现可能性
Implementation Possibility of Quantum Simulation for Quantum Molecular Dynamics
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中文总结 AI 辅助
本研究探究量子分子动力学的量子模拟实现可能性，聚焦实值经典算法问题与自由度分离的几何相位，梳理相关混合模拟工作并探讨其优劣势。
中文摘要 AI 辅助
在本研究中，我们探究量子分子动力学（尤其反应动力学）的量子模拟实现可能性，尽管已有多项研究通过量子-经典混合模拟实现了该方向的相关工作（见《Acc. Chem. Res.》第54卷，2021年，第4229页；《J. Phys. Chem. Lett.》第xx卷，2026年，XXXX页）。为分析该问题，我们考察四个方面：（1）量子模拟器与目标分子系统之间的共轭关系；（2）用于多维动力学的量子算法与经典算法中的波函数对应关系；（3）实值经典算法引发的问题；（4）自由度（DOFs）分离产生的几何相位。众所周知，上述第一、第二点是量子多体系统量子模拟的基础，而第三、第四点是可能在经典与量子计算中引发问题的理论议题。本研究主要聚焦第三、第四点，通过梳理已报道的量子-经典混合量子模拟实现来分析前两点；同时还考虑了近期引入的高维量子分子动力学中的规范自由度，进而探讨量子模拟在分子反应动力学中的优势与劣势可能性。
英文摘要
In this work, we explore the implementation possibility of quantum simulation for quantum molecular dynamics, in particular for reaction dynamics, though several implementations have already reported through quantum-classical mixed simulations ({\it Acc. Chem. Res.} {\bf 54} (2021), 4229 and {\it J. Phys. Chem. Lett.} {\bf xx} (2026), XXXX). To analyze this aspect, we examine (1) the conjugacy relation between quantum simulator and the target molecular system, (2) the wave function correspondence in quantum algorithm and classical algorithm for multi-dimensional dynamics, (3) problems arisen from real-valued classical algorithms, and finally (4) geometric phase arisen from the separation among the degrees of freedom (DOFs). As is well known, the aforementioned first and second points play fundamental roles in quantum simulation of quantum many-body systems, and the third and fourth points are theoretical issues that might introduce problems in classical and quantum computing. In this work, we mainly focus on the third and fourth points by analysis of the first two points by reviewing previously reported quantum-classical mixed implementations of quantum simulation. We also consider gauge freedom in high-dimensional quantum molecular dynamics that has been introduced recently, and then discuss possibility of advantages and disadvantages of quantum simulation for molecular reaction dynamics.
