Numerical modeling of molecular electronics

We report a self-consistent ab initio technique for modeling nonequilibrium charge transport in molecular scale nanoelectronic devices. This technique is based on carrying out density functional theory (DFT) self-consistent analysis within the Keldysh nonequilibrium Green's function (NEGF) formalism. The NEGF-DFT technique overcomes several difficulties of doing first principles modeling of open molecular quantum coherent conductors at nonequilibrium. We report an analysis of nonequilibrium electron transport in single molecule field effect transistor.