Dynamical phenomena in transport through single molecules: transients, noise and dissipation

拟议项目的目标是实现更好地理解的方式，其中相互作用的影响耦合到左，右引线的小结构的传输特性。为此，我们着重讨论了两个方面：（1）费米面简并能级结构中相互作用和干涉的相互作用。(2)关于瞬态期间相互作用的作用，即接通传输电压和达到稳态（如果存在）之间的动态。为此，我们应用密度矩阵重整化群方法（DMRG），使我们能够研究相互作用的时间演化，低维量子系统的高精度。这些模拟的补充，在频域中的相关函数的直接计算，以获得更好的理解。虽然这些问题本身在科学上是有价值的，但我们也想从我们的模拟中提取精确的静态和随时间变化的交换相关势，以更好地理解（随时间变化的）密度和电流密度泛函理论（DFT）中的输运现象的描述。我们相信，这样的理解是分子电子学发展的不可或缺的先决条件。

The goal of the proposed project is to achieve a better understanding of the way in which interaction influences transport properties of small structures coupled to left and right leads. To this end we concetrate on two aspects: (1) the interplay of interaction and interference for structures with degenerate levels at the Fermi surface. (2) On the role of interaction during transient times, i.e. the dynamics between switching on the transport voltage and the reach of a steady state (if it exists). To this end we apply the density matrix renormalization group method (DMRG) which allows us to study the time evolution of interacting, low-dimensional quantum systems with high accuracy. These simulations are supplemented by a direct calculation of correlation function in frequency domain to obtain a better understanding. While these questions are scientifically rewarding by themselves, we would also like to extract exact static and time-dependent exchange correlation potentials from our simulations to achieve a better understanding of the description of transport phenomena within (time-dependent) density and current-density functional theories (DFT). We believe that such an understanding is an undispensable prerequisite for the development of a Molecular Electronics.