论文标题
治愈时间相关密度功能二次反应理论的差异
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
论文作者
论文摘要
已知时间依赖性密度功能理论（TDDFT）中的绝热近似在二次响应函数中产生不正确的极结构，从而导致激发状态对状态的过渡概率和超极性扎比尔蒂群岛的非物理差异。我们找到了确切的二次响应内核的形式，并得出了治愈差异的实用，准确的近似。我们证明了模型系统和LIH分子的激发状态到状态过渡概率的结果。
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabilities and hyperpolarizabilties. We find the form of the exact quadratic response kernel and derive a practical and accurate approximation that cures the divergence. We demonstrate our results on excited state-to-state transition probabilities of a model system and of the LiH molecule.
