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arXiv 1712.08061cond-mat.mes-hall
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Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions

Miroslav Hopjan, Gianluca Stefanucci, Enrico Perfetto, Claudio Verdozzi

英文摘要:

We present a theory of molecular motors based on the Ehrenfest dynamics for the nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for the current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's functions formulation suitable for first-principles treatments of realistic junctions. The method is benchmarked against simulations via real-time Kadanoff-Baym equations, finding an excellent agreement. Results on a paradigmatic model of molecular motor show that correlations can change dramatically the physical scenario by, e.g. introducing a sizable damping in the self-sustained van der Pol oscillations.

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