2006/11/23 by Thomas M. Henderson, Giorgos Fagas, Eoin Hyde +1
Chemistry · Engineering · Physics and Astronomy · #Electrochemical Analysis and Applications #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.1063/1.2406070
published as J. Chem. Phys. 125, 244104 (2006) · 11 pages, 8 figures; to be published in the J. Chem. Phys
arxiv created 2006/11/23 · openalex publication_date 2006/12/26 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled exactly by using the (energy-dependent) self-energy or approximately by using a complex potential. We discuss the relation between the two approaches and give a prescription for using the self-energy to construct an energy-independent, nonlocal, complex potential. We apply our scheme to studying single-electron transmission in an atomic chain, obtaining excellent agreement with the exact result. Our approach allows us to treat electron-reservoir couplings independent of single-electron energies, allowing for the definition of a one-body operator suitable for inclusion into correlated electron transport calculations.