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

David W.H. Swenson, Tal Levy, Guy Cohen, Eran Rabani*, William H. Miller

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

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.

Original languageEnglish
Article number164103
JournalJournal of Chemical Physics
Volume134
Issue number16
DOIs
StatePublished - 28 Apr 2011

Funding

FundersFunder number
FP7 Marie Curie IOF
Miller Institute for Basic Research in Science at UC Berkeley
National Science FoundationCHE-0809073
National Science Foundation
U.S. Department of EnergyDE-AC02-05CH11231
U.S. Department of Energy
Directorate for Mathematical and Physical Sciences0809073
Directorate for Mathematical and Physical Sciences
Office of Science
Basic Energy Sciences
Chemical Sciences, Geosciences, and Biosciences Division
United States-Israel Binational Science Foundation
Tel Aviv University
Azrieli Foundation

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