Single molecule electronic devices represent a promising way to create new electronic devices with unique transport properties. One such property is increasing conductance with molecular length (anti-ohmic transport) instead of the expected exponential decay of conductance with length. This promise of unique nanoscale devices has led to extensive efforts to design and characterize single molecule devices both experimentally and theoretically. The standard theoretical approaches supporting these efforts are based on the non-equilibrium Green’s function formalism (NEGF) combined with density functional theory (NEGF-DFT), and these NEGF-DFT methodologies have had notable successes in defining charge transport in molecular junctions. However, due to limitations with common density functionals, NEGF-DFT methods can overestimate experimental conductance for some systems and potentially miss transport properties that depend on multi-reference/strong correlation. A recent study by Gil-Guerrero et. al. has suggested that anti-ohmic transport is one of these multi-reference dependent properties due to the presence of both ohmic and anti-ohmic states. As an alternative to traditional NEGF methods for these cases, we have developed two new families of NEGF transport theories that can describe multi-reference correlation in the molecular transport region by incorporating novel electronic structure methods such as the parametric two-electron reduced density matrix method (NEGF-RDM). In this presentation, we will detail the latest developments in these new NEGF-based methodologies.

Improving the description of electronic correlation in molecular junctions

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.