Classical Nuclear Motion in Quantum Transport

TL;DR

This paper introduces a quantum-classical hybrid method to simulate nuclear dynamics in quantum transport, revealing new insights into electromigration and ultrafast effects in nanodevices.

Contribution

It presents the first full time-dependent approach to current-induced molecular desorption and highlights the significance of non-adiabatic effects in ultrafast nanodevice phenomena.

Findings

First time-dependent simulation of molecular desorption due to current

Demonstrates control of electromigration using ac biases

Shows importance of non-adiabatic effects in ultrafast processes

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.