A Quasi-Classical Mapping Approach to Vibrationally Coupled Electron Transport in Molecular Junctions
arXiv:1401.6645 · doi:10.1063/1.4867789
Abstract
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe vibrational quantum effects in the transport characteristics, we introduce a simple transformation rewriting the Hamiltonian in terms of occupation numbers and use a binning function to facilitate quantization. The approach provides accurate results for the nonequilibrium Holstein model for a range of bias voltages, vibrational frequencies and temperatures. It also captures the hallmarks of vibrational quantum effects apparent in step-like structure in the current-voltage characteristics at low temperatures as well as the phenomenon of Franck-Condon blockade.
8 pages, 3 figures
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Cited by in corpus (12)
- Unified Formulation of Phase Space Mapping Approaches for Nonadiabatic Quantum Dynamics
- Green's function methods for single molecule junctions
- Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
- Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics
- Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models
- The semiclassical propagator in fermionic Fock space
- Generalized input-output method: A new route to quantum transport junctions
- AC transport and full-counting statistics of molecular junctions in the weak electron-vibration coupling regime
- Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian
- A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics
- Numerical operator method for the real time dynamics of strongly-correlated quantum impurity systems far from equilibrium
- Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach