Dynamical simulations of charged soliton transport in conjugated polymers with the inclusion of electron-electron interactions.

The Journal of chemical physics

PubMedID: 19123524

Schollwöck U, Ma H. Dynamical simulations of charged soliton transport in conjugated polymers with the inclusion of electron-electron interactions. J Chem Phys. 2008;129(24):244705.
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly fully taken into account by simulating the monomer displacements with classical molecular dynamics and evolving the wave function for the pi electrons by virtue of the adaptive time-dependent density matrix renormalization group simultaneously and nonadiabatically. It is found that after a smooth turn on of the external electric field the charged soliton is accelerated at first up to a stationary constant velocity as one entity consisting of both the charge and the lattice deformation. An Ohmic region (6 mV/A