We study the linear-response and out-of-equilibrium transport properties of nanoscale junctions and interfaces using in-house scattering-state and Green’s function frameworks in synchrony with density-functional theory and many-body perturbation theory. The combination of scattering-state approaches with high-level electronic structure methods enables quantitative understanding and predictive studies of the relationship between structure, local chemistry, and electron-electron interactions in nanoscale systems and macroscopic quantities such as conductance, current, Seebeck coefficient, and photocurrent.
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