论文标题
来自范围分离时间相关的密度功能理论的光电离子和核心共振：锂原子的示例
Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom
论文作者
论文摘要
我们考虑使用范围分隔时间相关的密度功能理论的光电离光谱和核心共振的计算。具体而言，我们使用了依赖时间范围分离的杂种（TDRSH）方案，将远距离的Hartree-fock（HF）交换潜力和内核与局部密度函数函数近似的短距离和内核结合在一起，并使用本地范围范围范围范围范围范围范围内分析的混合（TDLRSH）方案，使用局部范围范围范围。为了有效地执行计算，我们在非正交的B-Spline基集中制定了自旋无限响应Sternheimer方法，并使用适当的频率依赖性边界条件。我们在LI原子上说明了这种方法，这表明TDRSH和TDLRSH是估计开放式壳系统的单电子光电离光谱的足够简单方法。
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining a long-range Hartree-Fock (HF) exchange potential and kernel with a short-range potential and kernel from a local density-functional approximation, and the time-dependent locally range-separated hybrid (TDLRSH) scheme, which uses a local range-separation parameter. To efficiently perform the calculations, we formulate a spin-unrestricted linear-response Sternheimer approach in a non-orthogonal B-spline basis set and using appropriate frequency-dependent boundary conditions. We illustrate this approach on the Li atom, which suggests that TDRSH and TDLRSH are adequate simple methods for estimating single-electron photoionization spectra of open-shell systems.
