Abstract
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) 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.
Original language | English |
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Journal | Journal of Physics Condensed Matter |
Volume | 21 |
Issue number | 2 |
Pages (from-to) | 025503 |
ISSN | 0953-8984 |
DOIs | |
Publication status | Published - 2009 |