Coupled electron-phonon transport from molecular dynamics with quantum baths.

@article{Lue2009CoupledET,
  title={Coupled electron-phonon transport from molecular dynamics with quantum baths.},
  author={Juh Tzeng Lue and Jian-Sheng Wang},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2009},
  volume={21 2},
  pages={025503}
}
Based on generalized quantum Langevin equations for the tight-binding wavefunction 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 those of a fully quantum mechanical nonequilibrium Green's function (NEGF… CONTINUE READING