Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions
Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions
复制标题
分子结中电子传输的降阶建模方法
DOI：
10.1021/acs.jctc.9b01090
复制
发表时间：
2020
影响因子：
5.5
通讯作者：
Li, Xiantao
中科院分区：
文献类型：
--
作者：
Chu, Weiqi;Li, Xiantao
为了描述具有无限槽的量子器件中的非平衡输运过程，我们提出将这些问题表述为降阶问题。从密度矩阵的Liouville-von Neumann方程开始，降阶技术产生具有开放边界条件的有限系统。通过适当的子空间选择，可以从Petrov-Galerkin投影中系统地得到简化模型。与沐浴相关的自我能量自然浮现。数值实验结果表明，简化后的模型能够同时捕捉瞬态和稳态。
To describe nonequilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the density-matrix, the reduced-order technique yields a finite system with open boundary conditions. We show that with appropriate choices of subspaces, the reduced model can be obtained systematically from the Petrov-Galerkin projection. The self-energy associated with the bath emerges naturally. The results from the numerical experiments indicate that the reduced models are able to capture both the transient and steady states.