Floquet驱动系统的量子经典非绝热动力学
Quantum-classical nonadiabatic dynamics of Floquet driven systems
摘要：
我们开发了一种基于量子力学的方法，用于受外部周期性驱动系统的激发态分子动力学模拟。我们结合精确因式分解形式主义，允许处理电子核系统的非绝热制度，与Floquet形式主义的时间周期过程。该理论的发展开始与分子的含时薛定谔方程，包括一个外部的周期性驱动器，耦合到系统的偶极矩。在Floquet形式主义的支持下，量子动力学近似于将经典的、基于量子力学的核演化与Floquet基中表示的电子动力学相结合。由此产生的算法，这是一个扩展的耦合轨道混合量子经典计划的周期性驱动系统，适用于模型研究，完全可解，具有不同的场强。
英文摘要：
We develop a trajectory-based approach for excited-state molecular dynamics simulations of systems subject to an external periodic drive. We combine the exact-factorization formalism, allowing to treat electron-nuclear systems in nonadiabatic regimes, with the Floquet formalism for time-periodic processes. The theory is developed starting with the molecular time-dependent Schroedinger equation with inclusion of an external periodic drive that couples to the system dipole moment. With the support of the Floquet formalism, quantum dynamics is approximated by combining classical-like, trajectory-based, nuclear evolution with electronic dynamics represented in the Floquet basis. The resulting algorithm, which is an extension of the coupled-trajectory mixed quantum-classical scheme for periodically driven systems, is applied to a model study, exactly solvable, with different field intensities.
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