少数电子的含时密度泛函和约化密度矩阵方法：精确近似与绝热近似
Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
摘要：
为了解决电子相关性的线性和非线性响应制度的相互作用的多电子系统暴露于随时间变化的外场的影响，我们研究了一维（1D）系统中的相互作用的问题，正是通过利用映射的1D $N$ -电子问题到一个$N$ -维单电子问题。我们分析了最近导出的1D局域密度近似的性能，以及这些系统的精确交换轨道泛函。我们表明，与外部共振激光场的相互作用显示拉比振荡，这是由于在绝热近似中缺乏记忆失谐。为了研究静态相关性发挥作用的情况下，我们考虑与减少的单体密度矩阵的自然占领数的时间演化。这些研究揭示了含时密度泛函理论和密度矩阵泛函理论中交换泛函和关联泛函的非定域性和时间依赖性。
英文摘要：
To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem is solved exactly by exploiting the mapping of the 1D $N$-electron problem onto an $N$-dimensional single electron problem. We analyze the performance of the recently derived 1D local density approximation as well as the exact-exchange orbital functional for those systems. We show that the interaction with an external resonant laser field shows Rabi oscillations which are detuned due to the lack of memory in adiabatic approximations. To investigate situations where static correlations play a role, we consider the time-evolution of the natural occupation numbers associated to the reduced one-body density matrix. Those studies shed light on the non-locality and time-dependence of the exchange and correlation functionals in time-dependent density and density-matrix functional theories.
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