在TDDFT中计算状态到状态转移概率
Calculating state-to-state transition probabilities within TDDFT
摘要：
在含时密度泛函理论（TDDFT）框架内确定S矩阵的元素一直是一个广泛开放的问题。我们探索两种不同的方法来计算状态到状态的跃迁概率。第一种方法紧密遵循从随时间变化的Hartree-Fock近似中提取S矩阵。这种方法存在跨通道相关性，导致渐进通道中的转移概率振荡。另一种方法，提出了相应的隐式功能的时间依赖的密度。它产生稳定和准确的转移概率。一个精确可解的双电子系统作为定量测试的基准。
英文摘要：
The determination of the elements of the S-matrix within the framework of time-dependent density-functional theory (TDDFT) has remained a widely open question. We explore two different methods to calculate state-to-state transition probabilities. The first method closely follows the extraction of the S-matrix from the time-dependent Hartree-Fock approximation. This method suffers from cross-channel correlations resulting in oscillating transition probabilities in the asymptotic channels. An alternative method is proposed which corresponds to an implicit functional in the time-dependent density. It gives rise to stable and accurate transition probabilities. An exactly solvable two-electron system serves as benchmark for a quantitative test.
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