线性化密度矩阵动力学的量子初始条件采样：氪矩阵中碘的振动纯退相
Quantum initial condition sampling for linearized density matrix dynamics: Vibrational pure dephasing of iodine in krypton matrices
摘要：
本文回顾了线性化路径积分方法计算系统的时间依赖性，可以近似使用混合量子经典描述。这种方法被应用于研究基态分子碘在稀有气体基质中的振动纯退相。费曼-克莱纳特优化的谐波近似的全系统密度算子被用来采样的初始条件浴自由度。这种非常有效的方法相比，在低温下，经典的初始条件下采样产生的失相速率，几乎是一个数量级太慢量子初始条件下采样和实验结果相比，与替代的初始条件下采样技术。
英文摘要：
This paper reviews the linearized path integral approach for computing time dependent properties of systems that can be approximated using a mixed quantum-classical description. This approach is applied to studying vibrational pure dephasing of ground state molecular iodine in a rare gas matrix. The Feynman-Kleinert optimized harmonic approximation for the full system density operator is used to sample initial conditions for the bath degrees of freedom. This extremely efficient approach is compared with alternative initial condition sampling techniques at low temperatures where classical initial condition sampling yields dephasing rates that are nearly an order of magnitude too slow compared with quantum initial condition sampling and experimental results.
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