论文标题
基于变异量子算法的激发态分子动力学模拟
Excited-state molecular dynamics simulation based on variational quantum algorithms
论文作者
论文摘要
我们提出了一种基于变异量子算法的激发态分子动力学模拟方法，其计算成本与地面模拟的成本相当。我们利用以硬件有效的ANSATZ在受限制的变分量子质量计算中作为亚稳态态获得的功能。为了证明该方法的有效性，对H2和CH2NH分子的S1激发态进行了分子动力学模拟。该结果与S1状态中确切的绝热模拟的结果一致，除了CH2NH系统，在越过圆锥形交叉点后，该方法会导致非绝热过渡。
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as metastable states in the restricted variational quantum eigensolver calculation with a hardware-efficient ansatz. To demonstrate the effectiveness of the method, molecular dynamics simulations are performed for the S1 excited states of H2 and CH2NH molecules. The results are consistent with those of the exact adiabatic simulations in the S1 states, except for the CH2NH system, after crossing the conical intersection, where the proposed method causes a nonadiabatic transition.
