Effect of Electron-Electron Interactions on the Charge Carrier Transitions in trans-Polyacetylene

TL;DR

This study uses a novel simulation method combining MD and TDDMRG to explore how electron-electron interactions influence charge carrier transitions in trans-polyacetylene, revealing effects on soliton formation and dynamics.

Contribution

It introduces a combined MD and TDDMRG simulation approach to analyze electron-electron effects on charge transitions in trans-polyacetylene within a modified SSH model.

Findings

Electron removal forms charged soliton pairs.

Electron-electron interactions slow soliton velocities.

Interactions alter soliton collision conditions.

Abstract

By employing a newly developed dynamical simulation method, which is a combination of classical molecular dynamics (MD) and the adaptive time-dependent density matrix renormalization group (TDDMRG), we investigate the dynamics of charge carrier transitions in trans-polyacetylene (PA) with the inclusion of both electron-phonon and electron -electron interactions. The calculations are performed within a modified Su-Schrieffer-Heeger (SSH) model in which electron-electron interactions are taken into account via the combination with extended Hubbard model (EHM). We find that removing an electron from a trans-PA chain bearing a positively charged polaron leads to the formation of a pair of charged solitons. Furthermore, we study the effect of electron-electron interactions on such charge carrier transitions in trans-PA. Our results show that increasing the on-site Coulomb interaction U and the nearest-neighbor Coulomb repulsion V will not change the qualitative behavior of the transition from a polaron to a soliton pair in the evolution process but will quantitatively reduce the moving velocities of the both formed solitons significantly and change the conditions for the soliton collisions.