Simulation of electron transport in molecular junctions using multiconfiguration wavefunction and reduced density matrix methods
Department of Physics, University of Erlangen-Nuremberg, Germany
Nonequilibrium electron transport in molecular junctions often involves correlation effects due to electron-electron or electron-vibrational interaction. In this talk, methods are discussed, which allow an accurate description of correlated electron transport, including the hierarchical master equation approach and the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method . Moreover, the combination of the ML-MCTDH method with reduced density matrix theory is outlined . The performance of the methods is discussed based on models for vibrationally coupled electron transport in molecular junctions, including both time-dependent and steady-state transport.
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