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Classical Nuclear Motion in Quantum Transport

Claudio Verdozzi·Gianluca Stefanucci·Carl-Olof Almbladh
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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 non-adiabatic effects for ultrafast phenomena in nanodevices.

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Claudio Verdozzi, Gianluca Stefanucci, Carl-Olof Almbladh. 2006-07-28. Classical Nuclear Motion in Quantum Transport. https://doi.org/10.1103/physrevlett.97.046603

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