On the memory kernel and the reduced system propagator.

On the memory kernel and the reduced system propagator.
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DOI:
10.1063/1.5047446
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发表时间:
2018-07
期刊:
The Journal of chemical physics
影响因子:
--
通讯作者:
L. Kidon;Haobin Wang;M. Thoss;E. Rabani
L. Kidon;Haobin Wang;M. Thoss;E. Rabani
中科院分区:
其他
文献类型:
--
作者:
L. Kidon;Haobin Wang;M. Thoss;E. Rabani

文献摘要

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我们将Nakajima-Zwanzig-Mori时间卷积方法中的记忆核与在Tokuyama-Mori时间无卷积方法中经常用来获得核的约化系统传播算子联系起来。这种联系提供了一种健壮而简单的形式来计算广义系统浴模型的内存核,从而避免了计算高阶系统浴可观测值的需要,从而简化了计算内存核的数值精确求解器的使用。我们用一个模型系统来说明这一点,该模型系统具有电子-电子和电子-声子耦合,远离平衡。
We relate the memory kernel in the Nakajima-Zwanzig-Mori time-convolution approach to the reduced system propagator which is often used to obtain the kernel in the Tokuyama-Mori time-convolutionless approach. The connection provides a robust and simple formalism to compute the memory kernel for a generalized system-bath model circumventing the need to compute high order system-bath observables, thus streamlining the use of numerically exact solvers for calculating the memory kernel. We illustrate this for a model system with electron-electron and electron-phonon couplings, driven away from equilibrium.