In this talk I will present a self-energy corrected density functional theory (DFT+Σ) approach, for accurate first-principles calculations of charge transport through molecular junctions. I will first review its performance for weakly coupled molecular junctions, such as those formed using donor-acceptor bonds, e.g., Au-bipyridine-Au junctions. I will also discuss in detail our recent developments of this approach, extending it to strongly coupled molecular junctions, such as those formed using covalent bonds between gold and short peptides. In both cases, we achieve quantitative agreements in linear-response conductance with experimental measurements.

First-principles calculations of charge transport: Weakly coupled and strongly coupled molecular junctions

255th National Meeting (2018)

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