We present a theory of molecular motors based on the Ehrenfest dynamics for nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's function 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 a molecular motor show that correlations can change dramatically the physical scenario by, e.g., introducing a sizable damping in self-sustained van der Pol oscillations.

Hopjan, M., Stefanucci, G., and Perfetto, E., and Verdozzi, C. (2018). Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions. PHYSICAL REVIEW. B, 98(4) [10.1103/PhysRevB.98.041405].

Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions

Stefanucci G.;and Perfetto E;
2018-01-01

Abstract

We present a theory of molecular motors based on the Ehrenfest dynamics for nuclear coordinates and the adiabatic limit of the Kadanoff-Baym equations for current-induced forces. Electron-electron interactions can be systematically included through many-body perturbation theory, making the nonequilibrium Green's function 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 a molecular motor show that correlations can change dramatically the physical scenario by, e.g., introducing a sizable damping in self-sustained van der Pol oscillations.
2018
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore FIS/03 - FISICA DELLA MATERIA
English
Hopjan, M., Stefanucci, G., and Perfetto, E., and Verdozzi, C. (2018). Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions. PHYSICAL REVIEW. B, 98(4) [10.1103/PhysRevB.98.041405].
Hopjan, M; Stefanucci, G; and Perfetto, E; and Verdozzi, C
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/208821
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