The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks
The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks
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DOI：
10.1063/5.0096627
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发表时间：
2022-05
期刊：
影响因子：
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通讯作者：
D. Dar;L. Lacombe;N. Maitra
中科院分区：
文献类型：
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作者：
D. Dar;L. Lacombe;N. Maitra
依赖时间的交换关联势有一项不同寻常的任务，那就是引导虚构的非相互作用电子以与真实相互作用电子完全相同的概率密度运动。这对其结构具有有趣的影响，特别是在非微扰状态下，导致了不能通过自举任何基态函数近似来捕捉的阶跃和峰值特征。我们回顾了在过去十年左右的时间里，在含时密度泛函理论的精确交换-关联势中所学到的这些特征，以及当电子被驱动远离任何基态时对模拟性能的影响。
The time-dependent exchange–correlation potential has the unusual task of directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximation. We review what has been learned about these features in the exact exchange–correlation potential of time-dependent density functional theory in the past decade or so and implications for the performance of simulations when electrons are driven far from any ground state.