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Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?
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View: Figures


Image of FIG. 1.
FIG. 1.

Division of the system into capacitor and device

Image of FIG. 2.
FIG. 2.

Current as a function of time from the integration of Eq. (2). The bias shown corresponds to the final steady state.

Image of FIG. 3.
FIG. 3.

Current-voltage curve obtained from the final values of the current and potential difference after a steady state has been reached, for two different values of the parameter .

Image of FIG. 4.
FIG. 4.

Spinless onsite occupancy (top panel) and onsite energy (middle panel) on dimer atom 1 (facing the electron current), together with the total current (bottom panel), as a function of bias. Lines are the different Landauer steady state solutions: (a) semianalytical solution, (b) full self-consistent solution with the parameters of the semianalytical model, and (c) full self-consistent solution with 2D electrodes and with the parameters of the time-dependent simulation. Circles are solutions of the time-dependent calculation. (d) Scheme of the systems considered in the other panels. Self-consistent region framed.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?