有限温度下非绝热量子动力学的基于热场的多层多组态含时Hartree方法
A Thermofield-based Multilayer Multiconfigurational Time-Dependent Hartree Approach to Non-Adiabatic Quantum Dynamics at Finite Temperature
摘要：
我们引入了一个基于热场的多层多组态含时Hartree（ML-MCTDH）方法，从非随机波函数的角度研究有限温度对非绝热量子动力学的影响。我们的方法是基于形式等价的玻色多体理论在零温度下的自由度和玻色热场动力学（TFD）的热准粒子表示的两倍。这种等价性允许转移的玻色子多体MCTDH介绍了由王和Thoss的热准粒子TFD的有限温度框架。作为应用，我们研究了温度对吡嗪超快内转换动力学的影响。我们表明，有限的温度效应可以有效地占在这里提出的框架中的多层膨胀的热场状态的建设。此外，我们发现我们的结果同意与现有的研究吡嗪模型的基础上的$ρ$ MCTDH方法。
英文摘要：
We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from a non-stochastic, wave-function perspective. Our approach is based on the formal equivalence of bosonic many-body theory at zero temperature with doubled number of degrees of freedom and the thermal quasi-particle representation of bosonic thermofield dynamics (TFD). This equivalence allows for a transfer of bosonic many-body MCTDH as introduced by Wang and Thoss to the finite temperature framework of thermal quasi-particle TFD. As an application, we study temperature effects on the ultrafast internal conversion dynamics in pyrazine. We show, that finite temperature effects can be efficiently accounted for in the construction of multilayer expansions of thermofield states in the framework presented herein. Further, we find our results to agree well with existing studies on the pyrazine model based on the $ρ$MCTDH method.
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