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