Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems.
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 nonlinearly 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.
Sai
Na
N
Department of Physics, University of California-San Diego, La Jolla, CA 92093-0319, USA.
Zwolak
Michael
M
Vignale
Giovanni
G
Di Ventra
Massimiliano
M