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Kadanoff-Baym approach to time-dependent quantum transport in AC and DC fields

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Autori: Petri Myöhänen, Adrian Stan, Gianluca Stefanucci, Robert van Leeuwen

Editorial: Journal of Physics: Conference Series, 220, p.012017, 2010.


We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green’s function on the Keldysh contour is solved using different conserving many-body approximations for the self-energy. Our formulation incorporates basic conservation laws, such as particle conservation, and includes both initial correlations and initial embedding effects, without restrictions on the time-dependence of the external driving field. We present results for the time-dependent density, current and dipole moment for a correlated tight binding chain connected to one-dimensional non-interacting leads exposed to DC and AC biases of various forms. We find that the self-consistent 2B and GW approximations are in extremely good agreement with each other at all times, for the long-range interactions that we consider. In the DC case we show that the oscillations in the transients can be understood from interchain and lead-chain transitions in the system and find that the dominant frequency corresponds to the HOMO-LUMO transition of the central wire. For AC biases with odd inversion symmetry odd harmonics to high harmonic order in the driving frequency are observed in the dipole moment, whereas for asymmetric applied bias also even harmonics have considerable intensity. In both cases we find that the HOMO-LUMO transition strongly mixes with the harmonics leading to harmonic peaks with enhanced intensity at the HOMO-LUMO transition energy.

Cuvinte cheie: Dispozitive nanoelectronice, Ecuatiile Kadanoff-Baym, electronica moleculara // Nanoelectronic devices, Kadanoff-Baym equations, molecular electronics