By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current densities differ by a rotational component. The results have direct implications for approximate time-dependent density functional theory calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in the quantitative use of the Kohn-Sham current.

中文翻译：

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氦原子非微扰动力学的精确瞬态密度泛函理论

通过将与时间相关的 Kohn-Sham 方程反演以获得氦原子的精确数值动力学，我们表明先前在一维模型中发现的精确相关势的动力学阶跃和峰值特征对于真实的三维系统仍然存在。我们证明 Kohn-Sham 和真实电流密度因旋转分量而异。结果对强场中原子和分子的近似瞬态密度泛函理论计算具有直接影响，强调需要超越绝热近似，并强调在定量使用 Kohn-Sham 电流时要谨慎。