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Temperature-controlled open-quantum-system dynamics using a time-dependent variational method
Physical Review A ( IF 2.6 ) Pub Date : 2021-03-01 , DOI: 10.1103/physreva.103.032202
Mantas Jakučionis , Darius Abramavičius

The Dirac-Frenkel variational method with Davydov D2 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:

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 d2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。
更新日期:2021-03-01
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