2004/10/01 by Thomas Frederiksen, Mads Brandbyge, Nicolas Lorente +3
Chemistry · Engineering · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Molecular Junctions and Nanostructures #Surface and Thin Film Phenomena #cond-mat.mes-hall
paper · pdf · doi:10.1007/s10825-004-7089-y
published as Journal of Computational Electronics, 3, 423 - 427 (2004) · 4 pages, 4 figures, Contribution to International Workshop on Computational Electronics (IWCE-10)
openalex publication_date 2004/10/01 · arxiv created 2004/11/04 · arxiv updated 2009/12/01 · openalex created_date 2020/05/13 · openalex updated_date 2026/07/28
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the numerical implementation which involves an iterative scheme to solve a set of coupled non-linear equations for the electronic Green's functions and the self-energies due to vibrations. To illustrate our method, we apply it to a one-dimensional single-orbital tight-binding description of the conducting electrons in atomic gold wires, and show that this simple model is able to capture most of the essential physics.