推拉多烯及相关体系自旋和电荷输运的实时密度矩阵重整化群动力学
Real-time density matrix renormalization group dynamics of spin and charge transport in push-pull polyenes and related systems
摘要：
在本文中，我们研究了末端取代基对给体-受体取代多烯（$D-(CH)_{x}-A$）链（也称为推拉多烯）中自旋和电荷输运动力学的影响。我们采用长程关联模型哈密顿量的$D-(CH)_{x}-A$系统，和时间相关的密度矩阵重整化群技术的时间传播的波包通过注入一个空穴在终端网站，在基态的系统。我们的研究表明，端基不影响自旋和电荷的速度在任何显着的方式，但改变的电荷传输量。我们比较了这些推拉系统与供体-受体取代的聚甲炔亚胺（PMI），$D-(CHN)_{x}-A$，系统中，除了电子亲和力，性质的$p_{z}$轨道共轭也交替从网站到网站。我们注意到，在PMI中的自旋和电荷动力学是非常不同的情况下观察到的推拉多烯，并在我们的研究的时间尺度内，自旋和电荷的运输导致形成一个“准静态”的状态。
英文摘要：
In this paper we investigate the effect of terminal substituents on the dynamics of spin and charge transport in donor-acceptor substituted polyenes ($D-(CH)_{x}-A$) chains, also known as push-pull polyenes. We employ long-range correlated model Hamiltonian for the $D-(CH)_{x}-A$ system, and time-dependent density matrix renormalization group technique for time propagating the wave packet obtained by injecting a hole at a terminal site, in the ground state of the system. Our studies reveal that the end groups do not affect spin and charge velocities in any significant way, but change the amount of charge transported. We have compared these push-pull systems with donor-acceptor substituted polymethine imine (PMI), $D-(CHN)_{x}-A$, systems in which besides electron affinities, the nature of $p_{z}$ orbitals in conjugation also alternate from site to site. We note that spin and charge dynamics in the PMIs are very different from that observed in the case of push-pull polyenes, and within the time scale of our studies, transport of spin and charge leads to the formation of a "quasi-static" state.
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