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457. 


Time-dependent framework for energy and charge currents in nanoscale systems



T. Lehmann, A. Croy, R. Gutiérrez, G. Cuniberti

Chem. Phys. 502, 72 (2018)

The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode approach for time-dependent charge transport to allow for the calculation of energy currents for arbitrary time-dependencies. We apply the approach to two illustrative examples, a single-level system and a benzene ring, demonstrating its usefulness for a wide-range of problems beyond simple toy models, such as molecular devices.



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doi absolute link 10.1016/j.chemphys.2018.01.011
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