标题： 化学异构化反应中激光脉冲诱导隧穿机制的数字量子模拟 显示英文标题

标题： Digital Quantum Simulation of Laser-Pulse Induced Tunneling Mechanism in Chemical Isomerization Reaction

摘要： 使用量子计算机模拟多原子反应动力学，在资源需求方面比经典计算机具有指数级优势。 在这里，我们演示了不对称丙二醛激光驱动异构化反应动力学的精确模拟。 我们对空间和时间进行离散化，根据量子比特的数量分解哈密顿算符，并使用沃尔什级数近似来实现对角算符的量子电路。 我们观察到，该反应通过势垒的隧穿机制演化，最终状态与理论预测非常一致。 所有量子电路均通过 IBM 的 QISKit 平台在理想的量子模拟器中实现。 显示英文摘要

摘要： Using quantum computers to simulate polyatomic reaction dynamics has an exponential advantage in the amount of resources needed over classical computers. Here we demonstrate an exact simulation of the dynamics of the laser-driven isomerization reaction of asymmetric malondialdehydes. We discretize space and time, decompose the Hamiltonian operator according to the number of qubits and use Walsh-series approximation to implement the quantum circuit for diagonal operators. We observe that the reaction evolves by means of a tunneling mechanism through a potential barrier and the final state is in close agreement with theoretical predictions. All quantum circuits are implemented through IBM's QISKit platform in an ideal quantum simulator.