Charge dynamics in molecular junctions: Nonequilibrium Green's Function approach made fast
arXiv:1311.4691 · doi:10.1103/PhysRevB.89.075306
Abstract
Real-time Green's function simulations of molecular junctions (open quantum systems) are typically performed by solving the Kadanoff-Baym equations (KBE). The KBE, however, impose a serious limitation on the maximum propagation time due to the large memory storage needed. In this work we propose a simplified Green's function approach based on the Generalized Kadanoff-Baym Ansatz (GKBA) to overcome the KBE limitation on time, significantly speed up the calculations, and yet stay close to the KBE results. This is achieved through a twofold advance: first we show how to make the GKBA work in open systems and then construct a suitable quasi-particle propagator that includes correlation effects in a diagrammatic fashion. We also provide evidence that our GKBA scheme, although already in good agreement with the KBE approach, can be further improved without increasing the computational cost.
13 pages, 13 figures
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