含时密度泛函理论中的精确交换-相关势:用台阶和峰值编排电子

IF 6.1 Q2 CHEMISTRY, PHYSICAL
D. Dar, L. Lacombe, N. Maitra
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引用次数: 2

摘要

与时间相关的交换-相关势具有一项不同寻常的任务,即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移动。这对其结构有着有趣的影响,尤其是在非微扰状态下,导致了无法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依赖密度泛函理论的精确交换-相关势中对这些特征的了解,以及当电子被驱动远离任何基态时对模拟性能的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks
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.
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