Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-03-22
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
9 pages, 4 figures
Scientific paper
A semiclassical (SC) approach is developed for nonequilibrium quantum transport in molecular junctions. Following the early work of Miller and White [J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in second quantization is mapped onto a classical model that preserves the fermionic character of electrons. The resulting classical electronic Hamiltonian allows for real-time molecular dynamics simulations of the many-body problem from an uncorrelated initial state to the steady state. Comparisons with exact results generated for the resonant level model reveal that a semiclassical treatment of transport provides a quantitative description of the dynamics at all relevant timescales for a wide range of bias and gate potentials, and for different temperatures. The approach opens a door to treating nontrivial quantum transport problems that remain far from the reach of fully quantum methodologies.
Cohen Guy
Levy Tal
Miller William H.
Rabani Eran
Swenson David W. H.
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