期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3660206
关键词
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资金
- National Science Foundation (NSF) [CHE-1012479]
- Deutsche Forschungsgemeinschaft (DFG)
- Cluster of Excellence Munich Center of Advanced Photonics
- Leibniz Rechenzentrum Munchen
- Rechenzentrum Erlangen (RRZE)
- National Energy Research Scientific Computing Center
- Office of Science of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing identical particles, is applied to study the effect of vibrational motion on electron transport in a generic model for single-molecule junctions. The results demonstrate the importance of electronic-vibrational coupling for the transport characteristics. For situations where the energy of the bridge state is located close to the Fermi energy, the simulations show the time-dependent formation of a polaron state that results in a pronounced suppression of the current corresponding to the phenomenon of phonon blockade. We show that this phenomenon cannot be explained solely by the polaron shift of the energy but requires methods that incorporate the dynamical effect of the vibrations on the transport. The accurate results obtained with the ML-MCTDH in this parameter regime are compared to results of nonequilibrium Green's function theory. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3660206]
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