标题： 分子传输 显示英文标题

标题： Molecular Transport

摘要： 单分子结——一种分子连接到金属电极上的纳米系统——为研究非平衡多体量子系统的电荷、自旋和能量输运提供了一个独特的平台，在凝聚态物理的其他领域很少有与此相当的研究。 在过去几十年里，这些系统揭示了一系列显著的量子现象，包括量子干涉、非平衡自旋交叉、二极管行为以及手性诱导的自旋选择性等众多现象。 为了深入了解这些系统，事实证明，开发基于从头计算的方法来准确描述其中的量子输运至关重要。 这些方法需要能够捕捉分子复杂的电子结构，有时还需要考虑电子-电子相互作用或电子-声子相互作用，并且适用于非平衡环境。 对于用参数化的紧束缚模型解释的实验观测现象，这些工具同样不可或缺。 虽然FHI-aims还提供了专门用于化学功能化纳米管或纳米管网络的输运程序，但本节的重点是AITRANSS包，它专为模拟单分子输运而设计。 AITRANSS是一种独立的后处理工具，与FHI-aims结合使用时，可以计算分子结的电子输运性质、原子投影态密度、自旋性质以及扫描隧道显微镜图像的模拟。 代码的试点版本已将部分功能扩展到施加偏压下的非线性输运，并计划在未来版本中加入这些特性。 显示英文摘要

摘要： Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in other areas of condensed matter physics. Over the past decades, these systems have revealed a wide range of remarkable quantum phenomena, including quantum interference, non-equilibrium spin-crossover, diode-like behavior, or chiral-induced spin selectivity, among many others. To develop a detailed understanding, it turned out essential to have available ab initio-based tools for accurately describing quantum transport in such systems. They need to be capable of capturing the intricate electronic structure of molecules, sometimes in the presence of electron-electron or electron-phonon interactions, in out-of-equilibrium environments. Such tools are indispensable also for experimentally observed phenomena explained in terms of parametrized tight-binding models for the quantum transport problem. While FHI-aims also offers specialized transport routines, e.g. for chemically functionalized nanotubes or nanotube networks, our focus in this section is on the AITRANSS package designed for simulations of single-molecule transport. AITRANSS is an independent post-processing tool that combined with FHI-aims enables the calculation of electronic transport properties, as well as atom-projected density of states, spin properties and the simulation of scanning tunneling microscope images in molecular junctions. Pilot versions of the code extend some of these capabilities to non-linear transport in the applied bias, with plans to include these features in future releases of the package.