Preprint article ยท Journal article
Coupled electron-phonon transport from molecular dynamics with quantum baths
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.
Language: | English |
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Publisher: | IOP Publishing |
Year: | 2009 |
Pages: | 025503 |
ISSN: | 1361648x and 09538984 |
Types: | Preprint article and Journal article |
DOI: | 10.1088/0953-8984/21/2/025503 |