Correlated electron-phonon transport from molecular dynamics with quantum baths
Mesoscale and Nanoscale Physics
2009-01-02 v2
Abstract
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi-classical approximation. Both charge and energy transport and their interplay can be studied. We compare the MD results with that of a fully quantum mechanical nonequilibrium Green's function (NEGF) approach for the electron currents. We find a ballistic to diffusive transition of the electron conduction in one dimensional chains as the chain length increases.
Cite
@article{arxiv.0803.0368,
title = {Correlated electron-phonon transport from molecular dynamics with quantum baths},
author = {J. T. Lu and Jian-Sheng Wang},
journal= {arXiv preprint arXiv:0803.0368},
year = {2009}
}
Comments
expanded version, fig.2 was corrected