考虑电子-电子相互作用的共轭聚合物中荷电孤子输运的动力学模拟
Dynamical simulations of charged soliton transport in conjugated polymers with the inclusion of electron-electron interactions
摘要：
数值研究了外加含时电场作用下共轭聚合物中荷电孤子的输运动力学。所有相关的电子-声子和电子-电子的相互作用几乎完全考虑到通过模拟的单体位移与经典分子动力学（MD）和演变的波函数的$π$电子凭借的自适应含时密度矩阵重整化群（TDDMRG）的同时和非线性。研究发现，当外加电场平稳开启后，荷电孤子首先被加速到一个稳定的恒速，成为由电荷和晶格形变组成的一个整体。观察到一个欧姆区域（6 mV/ $\textÅ$ $\leq E_0\leq$ 12 mV/ $\textÅ$），在该区域中，静止速度随电场强度线性增加。研究了电子-电子相互作用与荷电孤子输运的关系。我们发现，带电孤子的定态速度对在位库仑相互作用$U$和最近邻相互作用$V$的依赖性是由带电孤子缺陷的离域程度决定的.
英文摘要：
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 (MD) and evolving the wavefunction for the $π$ electrons by virtue of the adaptive time-dependent density matrix renormalization group (TDDMRG) 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/$\textÅ$ $\leq E_0\leq$ 12 mV/$\textÅ$) where the stationary velocity increases linearly with the electric field strength is observed. The relationship between electron-electron interactions and charged soliton transport is also investigated in detail. We find that the dependence of the stationary velocity of a charged soliton on the on-site Coulomb interactions $U$ and the nearest-neighbor interactions $V$ is due to the extent of delocalization of the charged soliton defect.
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