Classical nuclear motion in quantum transport

Phys Rev Lett. 2006 Jul 28;97(4):046603. doi: 10.1103/PhysRevLett.97.046603. Epub 2006 Jul 27.

Abstract

An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results provide the first example of current-induced molecular desorption as obtained from a full time-dependent approach and suggest the use of ac biases as a way to tailor electromigration. They also show the importance of nonadiabatic effects for ultrafast phenomena in nanodevices.