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A semiclassical (SC) approach is developed for nonequilibrium quantumtransport in molecular junctions. Following the early work of Miller and White[J. Chem. Phys. 84, 5059 (1986)], the many-electron Hamiltonian in secondquantization is mapped onto a classical model that preserves the fermioniccharacter of electrons. The resulting classical electronic Hamiltonian allowsfor real-time molecular dynamics simulations of the many-body problem from anuncorrelated initial state to the steady state. Comparisons with exact resultsgenerated for the resonant level model reveal that a semiclassical treatment oftransport provides a quantitative description of the dynamics at all relevanttimescales for a wide range of bias and gate potentials, and for differenttemperatures. The approach opens a door to treating nontrivial quantumtransport problems that remain far from the reach of fully quantummethodologies.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Application of a semiclassical model for the second-quantized  many-electron Hamiltonian to nonequilibrium quantum transport: The resonant  level model