Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems

Details Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems

2004-11-04

arxiv.org/abs/cond-mat/0411098v2

Phys. Rev. Lett. 94, 186810 (2005)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

4 pages, 3 figures, revised version

Scientific paper

10.1103/PhysRevLett.94.186810

Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the zero-frequency limit of time-dependent density-functional theory within the adiabatic local-density approximation. In particular, we show that in linear response the correction depends non-linearly on the gradient of the electron density; thus, it is more pronounced for molecular junctions than for quantum point contacts. We provide specific numerical examples to illustrate these findings.

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