AI 中文总结
本文利用自适应含时DMRG对扩展Hubbard-Peierls模型进行量子模拟，研究己三烯的非绝热动力学，预测亮1Bu态寿命约40飞秒，与线性振动耦合模型结果定性一致。
AI 中文摘要
同时传播分子的电子与核自由度是一项具有挑战性的任务，因为振动电子态的数量随系统尺寸呈指数增长。我们采用自适应含时密度矩阵重整化群对扩展Hubbard-Peierls哈密顿量进行模拟，其中电子与核自由度均被量子化。我们描述了该方法，并通过己三烯非绝热动力学的收敛计算加以演示。该模拟预测“亮”1Bu电子态的寿命约为40飞秒。我们对1Bu电子态布居的预测与先前工作中由扩展Hubbard-Peierls哈密顿量导出的线性振动耦合模型所得结果定性一致。
英文摘要
Propagating the electronic and nuclear degrees of freedom of a molecule simultaneously is a challenging task, because the number of vibronic states grows exponentially with system size. We use the adaptive time-dependent density matrix renormalization group to perform simulations of the extended Hubbard-Peierls Hamiltonian, in which both the electronic and nuclear degrees of freedom are quantized. We describe our approach, and demonstrate it through converged calculations of the nonadiabatic dynamics of hexatriene. This simulation predicts a lifetime of the `bright' $\mathrm{1B_u}$ electronic state of approximately 40 fs. Our predictions for the population of the $\mathrm{1B_u}$ electronic state are in qualitative agreement with those obtained using the linear vibronic coupling model derived from the extended Hubbard-Peierls Hamiltonian in previous work.
