Theory of current-induced dynamics in molecular-scale devices

We develop a theoretical framework for the study of inelastic resonant transport and current-driven dynamics in molecular nanodevices. Our approach combines a Born-Oppenheimer solution of the coordinate-, energy-, and voltage-dependent self-energy with a time-dependent scattering solution of the vibrational dynamics. The formalism is applied to two classic problems in current-triggered dynamics. As a simple example of bound-bound events in the nuclear subspace we study the problem of current-induced oscillations in Au-C60-Au heterojunctions. As a well-studied example of bound-free events in the nuclear subspace we revisit the problem of scanning-tunneling-microscopy-triggered H-atom desorption from a Si(100) surface. Our numerical results are supported by a simple analytically soluble model.