桥接分子电子输运的稳态与时间域描述
Bridging steady-state and time-domain descriptions of molecular electron transport
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中文总结 AI 辅助
本文推导了波包透射率与NEGF透射率的定量关系，通过非高斯辅助波包编码朗道能量窗口，直接从时间传播获得电流-电压特性，并扩展至自旋分辨输运。
中文摘要 AI 辅助
电子从输入电极通过分子系统传输到输出电极的过程，已广泛采用稳态非平衡格林函数（NEGF）方法进行研究。近年来，波包方法——它能够获取电子的瞬态动力学以及分子内部自由度信息——已被用于研究手性分子中的对映特异性电子输运。在本工作中，我们推导了有限尺寸波包的透射率与能量分辨的NEGF透射率之间的定量关系，表明前者对应于后者以波包能量分布为权重的谱平均。利用这一对应关系，我们构造了非高斯辅助波包，其谱权重编码了朗道能量窗口，从而可以直接从时间传播中获得电流-电压特性。我们进一步表明，这种对应关系扩展到手性诱导自旋选择性（CISS）的自旋-声子模型中的自旋分辨输运。
英文摘要
Electron transmission from an input electrode, through a molecular system, to an output electrode has been widely studied using the steady-state non-equilibrium Green's function (NEGF) method. Recently, the wave packet method, which provides access to the transient dynamics of electrons as well as internal molecular degrees of freedom, has been employed to investigate enantiospecific electron transport through chiral molecules. In this work, we derive the quantitative relation between the transmission of a finite-size wave packet and the energy-resolved NEGF transmission, showing that the former corresponds to a spectral average of the latter weighted by the wave packet energy distribution. Exploiting this correspondence, we construct non-Gaussian auxiliary wave packets whose spectral weight encodes the Landauer energy-window, allowing current-voltage characteristics to be obtained directly from time propagation. We further show that the correspondence extends to spin-resolved transport in a spin-phonon model of chirality-induced spin selectivity.
发表机构
- Universität Ulm（乌尔姆大学）
机构由 AI 辅助整理，请以论文原文为准。
