Quantum transport in molecular junctions has attracted
great attention.
The charge motion in a molecular junction can cause geometric deformation,
leading to strong electron phonon coupling, which was often overlooked.
We have formulated a nearly exact method to assess the time-dependent
current and occupation number in the molecular junction modeled by
the electron–phonon coupled bridge state using the time-dependent
density matrix renormalization group (TD-DMRG) method. The oscillation
period and amplitude of the current are found to be dependent on the
electron phonon coupling strength and energy level alignment with
the electrodes. In an attempt to better understand these phenomena,
we have devised a new approximation that explains the bistability
phenomenon and the behavior of steady currents in the strong electron–phonon
coupling regime. Comparisons have been made with the multilayer-multiconfiguration
time-dependent Hartree (ML-MCTDH) method and the analytical result
in the purely electronic limit. Furthermore, we explore the entropy
of different orderings, extending to the electron phonon model problems.
Regarding finite temperature, the thermal Bogoliubov transformation
of both fermions and bosons is used and compared with imaginary time
evolution results.