Classical nuclear motion in quantum transport |
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Authors: | Verdozzi Claudio Stefanucci Gianluca Almbladh Carl-Olof |
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Affiliation: | Solid State Theory, Lund University, S?lvegatan 14 A, 223 62 Lund, Sweden. cv@teorfys.lu.se |
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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. |
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