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Time-dependent density functional theory for quantum transport
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View: Figures


Image of FIG. 1.
FIG. 1.

An illustrative plot showing the contour of integration for with a single-Lorentzian spectral density of . The dots equidistantly distributing on correspond to the Matsubara poles (grey dots) in the upper complex plane. Integration along the dark solid arrow lying right on the real axis gives the desired self-energy of Eq. (30). However, the resulting HEOM encounters numerical difficulties. Due to the fact that the two dark solid arrows form a closed loop (completed with the dark dashed arrows at infinitely distance carrying zero values), the self-energy can be obtained alternatively by summing up the residues at the poles within this loop.

Image of FIG. 2.
FIG. 2.

The ball-and-stick representation of the system of interest which is a carbon nanotube (5,5) welded to aluminum electrodes. There are 60 carbon atoms for the carbon nanotube in this case.

Image of FIG. 3.
FIG. 3.

The grey solid line represents the bias voltage applied on the systems. The bias voltage is switched on exponentially, with and time constant . The transient currents for the systems with 20, 40, 60, and 80 carbon atoms are shown dark dotted line, dashed line, solid line, and dashed-dot-dot line respectively.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent density functional theory for quantum transport