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首页> 外文期刊>The Journal of Chemical Physics >Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: Momentum representation, coupled electron-nuclear dynamics, and external fields
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Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: Momentum representation, coupled electron-nuclear dynamics, and external fields

机译：电子结构和开放系统中的动力学的多阶段从头算起的量子波包动力学：动量表示，耦合的电子核动力学和外部场

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摘要

We recently proposed a multistage ab initio wavepacket dynamics (MS-AIWD) 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. In this method, the full donor-bridge- acceptor open system is treated through a rigorous partitioning scheme that utilizes judiciously placed offsetting absorbing and emitting boundary conditions. In this manner, the electronic coupling between the bridge molecule and surrounding electrodes is accounted. Here, we extend MS-AIWD to include the dynamics of open-electronic systems in conjunction with (a) simultaneous treatment of nuclear dynamics and (b) external electromagnetic fields. This generalization is benchmarked through an analysis of wavepackets propagated on a potential modeled on an Al_(27)- C_7- Al_(27) nanowire. The wavepacket results are inspected in the momentum representation and the dependence of momentum of the wavepacket as well as its transmission probabilities on the magnitude of external bias are analyzed.
机译：我们最近提出了一种多阶段从头开始的波包动力学（MS-AIWD）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。在这种方法中，完整的供体-桥-受体开放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。以这种方式，考虑了桥接分子与周围电极之间的电子耦合。在这里，我们将MS-AIWD扩展为包括开放电子系统的动力学以及（a）同时处理核动力学和（b）外部电磁场。通过对在Al_（27）-C_7- Al_（27）纳米线上建模的电势上传播的波包进行分析，可以对这种概括进行基准测试。在动量表示中检查了波包的结果，并分析了波包的动量的依赖性以及其传输概率对外部偏置量的影响。

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