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Self-energy corrected DFT calculation of spin-dependent transport, within non-equilibrium Green's function (NEGF) framework.

Self-energy corrected DFT-NEGF approach is applied to porphyrin-based molecular junctions. These systems are related to solar energy conversions and photovoltaics, due to its highly conjugated backbone and intense adsorption bands. They are also related to spintronics. Study of their transport behavior would benefit understanding of their interaction with surfaces.

Read more about our work on molecular junctions.