ABSTRACT
An important theoretical challenge in the field of single-molecule
electronics is to develop general methods for quantitative simula-
tions of real devices taking into account the atomistic details. This
chapter describes an approach toward this goal based on density-
functional theory (DFT) for the electronic structure in combination
with nonequilibrium Green’s functions (NEGF) for the transport.
We also address recent developments based on the DFT+NEGF
approach to describe electron-vibration interactions in molecular
junctions, local heating effects, and inelastic signatures in device
current-voltage and shot noise characteristics.
