This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal−molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. ... Owing to the lack of detailed information contained in current−voltage characteristics depicting coherent charge transport through molecules, the strong interactions between electrodes and thiol-bound molecules, and perceived irregularities in junction structures, there has traditionally not been much concern shown for the role of molecular symmetry in determining conduction. ...      «

This focuses on the possible advantages that DFTB implementations of NEGF have over conventional methods based on density functional theory, including not only the ability to treat large irregular metal−molecule junctions with high nonequilibrium thermal distributions but perhaps also the ability to treat dispersive forces, bond breakage, and open-shell systems and to avoid large band lineup errors. ... Owing to the lack of detailed information contained in current−voltage characteristics depict...     »