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首页> 外文学位 >Nanoscale ultrafast energy and charge transfer: From approximate theories to numerically exact simulations.
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Nanoscale ultrafast energy and charge transfer: From approximate theories to numerically exact simulations.

机译：纳米级超快能量和电荷转移：从近似理论到精确数值模拟。

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Detailed understanding of mechanisms of ultrafast charge and energy transfer processes is important for practical realization of novel nanodevices with intriguing physical and chemical properties. Various perturbative schemes have been developed to date to perform theoretical analysis of such processes. However, the nature of the processes often renders the applicability of these schemes questionable in realistic situtations and calls for a development of non-perturbative methodologies. Once developed, such methodologies can provide theoretical benchmarks to validate approximate schemes.;In this thesis we discuss two examples of nanoscale ultrafast energy/charge transfer: condensed phase electron transport in the presence of mode-mixing and phononic heat transport through nanojunction. For both cases we develop a numerically exact methodology capable of describing dynamics of energy/charge transfer in a broad variety of physical regimes. Along with this, approximate methods based on the generalized quantum master equation formalism are developed. Finally, exact and approximate methodologies are used to study quantum dynamics in the two mentioned examples. The ranges of applicability of approximate theories are clarified.
机译：对超快电荷和能量转移过程的机制的详细了解对于具有有趣的物理和化学特性的新型纳米器件的实际实现很重要。迄今为止，已经开发了各种微扰方案来对这种过程进行理论分析。但是，过程的性质通常使这些方案在实际情况下的适用性受到质疑，并要求开发非扰动方法。一旦发展起来，这种方法就可以为验证近似方案提供理论依据。在本文中，我们讨论了纳米级超快能量/电荷转移的两个例子：存在模式混合的凝聚相电子传输和通过纳米结的声子热传输。对于这两种情况，我们都开发了一种数值精确的方法，该方法能够描述各种物理状态下能量/电荷转移的动力学。随之，开发了基于广义量子主方程形式主义的近似方法。最后，在上述两个例子中，使用精确和近似方法来研究量子动力学。阐明了近似理论的适用范围。

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