The Dirac-Frenkel variational method with Davydov ${\text{D}}_2$ trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature variations of a harmonic finite-size bath when in contact with the quantum system. Thermalization of the bath vibrational modes is realized via stochastic scatterings, implemented as a discrete-time Bernoulli process with Poisson statistics. It controls bath temperature by steering vibrational modes' evolution towards their canonical thermal equilibrium. Numerical analysis of the exciton relaxation dynamics in a small molecular cluster reveals that thermalization additionally provides significant calculation speedup due to the reduced number of vibrational modes needed to obtain the convergence.

中文翻译：

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使用时间相关变分方法的温度控制开放量子系统动力学

戴维多夫的Dirac-Frenkel变分方法 ${\text{d}}_{\mathrm{2个}}$通过引入热化算法扩展了试验波函数，并将其应用于模拟一般开放量子系统的动力学。当与量子系统接触时，该算法允许控制谐波有限尺寸浴的温度变化。镀液振动模式的热化是通过随机散射实现的，该随机散射是采用泊松统计的离散时间伯努利过程实现的。它通过控制振动模式向规范热平衡的演变来控制浴温。对小分子簇中激子弛豫动力学的数值分析表明，由于减少了获得收敛所需的振动模数，因此热化还可以显着提高计算速度。