Chu Weiqi, Li Xiantao
Department of Mathematics, University of California, Los Angeles, Los Angeles, CA 90095, United States.
Department of Mathematics, Pennsylvania State University, University Park, PA 16802, United States.
J Chem Theory Comput. 2020 Jun 9;16(6):3746-3756. doi: 10.1021/acs.jctc.9b01090. Epub 2020 May 5.
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.
为了描述具有无限热库的量子器件中的非平衡输运过程，我们建议将这些问题表述为一个降阶问题。从密度矩阵的刘维尔 - 冯·诺依曼方程出发，降阶技术产生一个具有开放边界条件的有限系统。我们表明，通过适当选择子空间，降阶模型可以从彼得罗夫 - 伽辽金投影系统地获得。与热库相关的自能自然出现。数值实验结果表明，降阶模型能够捕捉瞬态和稳态。
