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首页> 外文期刊>The Journal of Chemical Physics >A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems
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A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems

机译：开放系统中电子结构和动力学的多级从头算起量子波包动力学形式学

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摘要

We propose a multistage quantum wavepacket dynamical treatment for the study of delocalized electronic systems as well as electron transport through donor-bridge-acceptor systems such as those found in molecular-wire/electrode networks. The full donor-bridge-acceptor system is treated through a rigorous partitioning scheme that utilizes judiciously placed offsetting absorbing and emitting boundary conditions. These facilitate a computationally efficient and potentially accurate treatment of the long-range coupling interactions between the bridge and donor/acceptor systems and the associated open system boundary conditions. Time-independent forms of the associated, partitioned equations are also derived. In the time-independent form corresponding to the bridge system, coupling to donor and acceptor, that is long-range interactions, is completely accounted. For the time-dependent study, the quantum dynamics of the electronic flux through the bridge-donor/acceptor interface is constructed using an accurate and efficient representation of the discretized quantum-mechanical free-propagator. A model for an electrode-molecular wire-electrode system is used to test the accuracy of the scheme proposed. Transmission probability is obtained directly from the probability density of the electronic flux in the acceptor region. Conductivity through the molecular wire is computed using a wavepacket flux correlation function.
机译：我们提出了一种多级量子波包动力学处理方法，用于研究离域电子系统以及通过供体桥受体系统（如在分子线/电极网络中发现的系统）的电子传输。完整的供体-桥-受体系统通过严格的划分方案进行处理，该方案利用了合理放置的偏移吸收和发射边界条件。这些有助于对桥和供体/受体系统之间的远程耦合相互作用以及相关的开放系统边界条件进行有效的计算和潜在的准确处理。还推导了相关的分区方程的时间无关形式。以与桥系统相对应的与时间无关的形式，完全考虑了与供体和受体的偶联，即长程相互作用。对于时间相关的研究，使用离散化的量子机械自由传播器的精确有效表示来构造通过桥-供体/受体界面的电子通量的量子动力学。使用电极分子线电极系统的模型来测试所提出方案的准确性。传输概率直接从受体区域中电子通量的概率密度获得。使用波包通量相关函数计算通过分子线的电导率。

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