基于量子计算的化学反应动力学模拟
Simulation of chemical reaction dynamics based on quantum computing
摘要：
虽然量子计算机已经成功地计算了化学体系的分子能量，但在实际应用中，特别是在催化剂设计、材料合成等方面，人们对化学反应的动力学过程的研究还不够深入。由于受噪声中尺度量子器件性能的限制，直接模拟反应动力学和确定反应途径仍然是一个挑战。在此，我们发展了基于量子计算的从头算分子动力学，通过扩展相关采样方法来模拟反应动力学。并且，我们使用这种方法来计算Hessian矩阵和评估计算资源。我们通过模拟氢交换反应和双分子亲核取代SN2反应来测试我们的方法的性能。我们的结果表明，利用量子计算表征分子的结构、性质和反应活性是可靠的，这是量子计算应用的又一重要拓展
英文摘要：
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design, material synthesis. Due to the limited the capabilities of the noisy intermediate scale quantum (NISQ) devices, directly simulating the reaction dynamics and determining reaction pathway still remain a challenge. Here we develop the ab initio molecular dynamics based on quantum computing to simulate reaction dynamics by extending correlated sampling approach. And, we use this approach to calculate Hessian matrix and evaluate computation resources. We test the performance of our approach by simulating hydrogen exchange reaction and bimolecular nucleophilic substitution SN2 reaction. Our results suggest that it is reliable to characterize the molecular structure, property, and reactivity, which is another important expansion of the application of quantum computing
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