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Generalized quantum master equations in and out of equilibrium: When can one win?

机译:处于平衡状态或处于平衡状态之外的广义量子主方程:何时才能获胜?

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摘要

Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems, it has been shown that exact and approximate quantum dynamics methods can be made dramatically more efficient, and in the latter case more accurate, by proceeding via the GQME formalism. However, there are many situations where utilizing the GQME approach with an approximate method has been observed to return the same dynamics as using that method directly. Here, for systems both in and out of equilibrium, we provide a more detailed understanding of the conditions under which using an approximate method can yield benefits when combined with the GQME formalism. In particular, we demonstrate the necessary manipulations, which are satisfied by exact quantum dynamics, that are required to recast the memory kernel in a form that can be analytically shown to yield the same result as a direct application of the dynamics regardless of the approximation used. By considering the connections between these forms of the kernel, we derive the conditions that approximate methods must satisfy if they are to offer different results when used in conjunction with the GQME formalism. These analytical results thus provide new insights as to when proceeding via the GQME approach can be used to improve the accuracy of simulations. Published by AIP Publishing.
机译:广义量子主方程(GQME)是建模化学和物理过程的重要工具。对于大量问题,已经证明,通过使用GQME形式主义,可以使精确和近似的量子动力学方法显着更有效,而在后者的情况下则更加精确。但是,在许多情况下,已经观察到将GQME方法与近似方法结合使用可以直接返回与使用该方法相同的动态效果。在这里,对于处于平衡状态或处于非平衡状态的系统,我们提供了对与GQME形式主义结合使用近似方法可以产生收益的条件的更详细的了解。特别是,我们演示了必要的操作,这些操作由精确的量子动力学满足,它们以一种可以解析地显示出与直接应用动力学无关的相同结果的形式重铸内存内核所需的操作,而无论使用哪种近似方法。通过考虑内核这些形式之间的联系,我们得出了近似方法在与GQME形式主义结合使用时如果要提供不同的结果,则必须满足的条件。因此,这些分析结果提供了有关何时可以通过GQME方法进行改进的新见解。由AIP Publishing发布。

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