Benchmarking the performance of density functional theory based Green's function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems

摘要

Electronic transmission through a metal-molecule-metal system is calculated by employing a Green's function formalism in the scattering based scheme.Self-energy models representing the bulk and the potential bias are used to describe electron transport through the molecular system.Different self-energies can be defined by varying the partition between device and bulk regions of the metal-molecule-metal model system.In addition,the self-energies are calculated with different representations of the bulk through its Green's function.In this work,the dependence of the calculated transmission on varying the self-energy subspaces is benchmarked.The calculated transmission is monitored with respect to the different choices defining the self-energy model.In this report,we focus on one-dimensional model systems with electronic structures calculated at the density functional level of theory.