A multilayer multiconfigurational time-dependent Hartree study of vibrationally coupled electron transport using the scattering state representation

摘要

The multilayer multiconfiguration time-dependent Hartree method is employedto study vibrationally coupled charge transport in models of single moleculejunctions. To increase the efficiency of the simulation method, arepresentation of the Hamiltonian in terms of the scattering states of theunderlying electronic Hamiltonian is used. It is found that with an appropriatechoice of the scattering states the artificial electron correlation present inthe original representation of the model is greatly reduced. This allowsefficient simulation of the steady-state currents in a wide physical parameterspace, which is demonstrated by several numerical examples.