2011/03/22 by David W. H. Swenson, David W. Swenson, Tal Levy +3
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies #cond-mat.mes-hall #cond-mat.other #quant-ph
paper · pdf · doi:10.1063/1.3583366
9 pages, 4 figures
arxiv created 2011/03/22 · openalex publication_date 2011/04/25 · arxiv updated 2013/01/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
A semiclassical 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.