Path-integral Monte-Carlo simulations for electronic dynamics on molecular chains: II. Transport across impurities
arXiv:cond-mat/0412562 · doi:10.1063/1.1896355
Abstract
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is studied for various bridge lengths and defect site energies. By determining intersite hopping rates from PIMC simulations up to moderate times, the relaxation process in the extreme long time limit is captured within a sequential transfer model. The total transfer rate is extracted and shown to be enhanced for certain defect site energies. Further, it is revealed that the entire bridge compound approaches a steady state on a much shorter time scale than that related to the total transfer which allows for a simplified description of ET along donor-bridge-acceptor systems in the long time range.
10 pages, 10 figures
References in corpus (5)
- Electron transmission through molecules and molecular interfaces
- Electron transport through a metal-molecule-metal junction
- Low-temperature Conductance Measurements On Single Molecules
- Crossover from nonadiabatic to adiabatic electron transfer reactions: Multilevel blocking Monte Carlo simulations
- Path-integral Monte-Carlo simulations for electronic dynamics on molecular chains: I. Sequential hopping and super exchange
Cited by in corpus (14)
- Continuous-Time Quantum Walks: Models for Coherent Transport on Complex Networks
- Thermofield-based chain mapping approach for open quantum systems
- Persistence of coherent quantum dynamics at strong dissipation
- Dynamics of the sub-Ohmic spin-boson model: a time-dependent variational study
- Higher-Order Kinetic Expansion of Quantum Dissipative Dynamics: Mapping Quantum Networks to Kinetic Networks
- Non-Equilibrium Dynamics of Correlated Electron Transfer in Molecular Chains
- Exact quantum dissipative dynamics under external time-dependent fields driving
- Dynamics of quantum coherences at strong coupling to a heat bath
- Time-Correlated Blip Dynamics of Open Quantum Systems
- Bipartite entanglement dynamics of two-level systems in sub-Ohmic reservoirs
- Real-time Monte-Carlo simulations for dissipative tight-binding systems and time local master equations
- Quantum Propagation of Electronic Excitations in Macromolecules: A Computationally Efficient Multi-Scale Approach
- Dissipative Dynamics with Trapping in Dimers
- Nonequilibrium many-body dynamics along a dissipative Hubbard chain: Symmetries and Quantum Monte Carlo simulations