title: Classical nuclear motion in quantum transport.
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.
authors.affiliation: Solid State Theory, Lund University, Sölvegatan 14 A, 223 62 Lund, Sweden. cv@teorfys.lu.se
authors.forename: Claudio
authors.initials: C
authors.lastname: Verdozzi
authors.forename: Gianluca
authors.initials: G
authors.lastname: Stefanucci
authors.forename: Carl-Olof
authors.initials: CO
authors.lastname: Almbladh