论文标题
范围分隔密度功能理论的光离子和核心共振：铍原子的一般形式和例子
Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom
论文作者
论文摘要
我们探讨了线性响应范围分离时间依赖性密度功能理论（TDDFT）的优点，以计算光电离谱。我们考虑了范围分离的TDDFT的两个变体，即使用全球范围分离参数和局部范围分离的杂交（TDLRSH）使用的时间依赖性范围分离的混合（TDRSH）方案，使用的是局部范围分离参数，并与局部范围分离参数（与标准的时间依赖性依赖性限制）（Timententimptim-timedtim-tim-timedtim-timedimentimentimentimenty）（TDLR）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH）（TDLRSH） （TDHF）。我们使用这些方法使用具有适当的频率依赖性边界条件的非正交B型基础基集合的Sternheimer方法来显示如何使用这些方法来计算光电离谱。我们在BE ATOM的光离谱上说明了这些方法，尤其是核心共振。发现TDRSH和TDLRSH光电离光谱既构成了TDLDA光电离谱的巨大改进，并且比TDHF光电离谱更为适中。
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent range-separated hybrid (TDRSH) scheme which uses a global range-separation parameter and the timedependent locally range-separated hybrid (TDLRSH) which uses a local range-separation parameter, and compare with standard time-dependent local-density approximation (TDLDA) and time-dependent Hartree-Fock (TDHF). We show how to calculate photoionization spectra with these methods using the Sternheimer approach formulated in a nonorthogonal B-spline basis set with appropriate frequency-dependent boundary conditions. We illustrate these methods on the photoionization spectrum of the Be atom, focusing in particular on the core resonances. Both the TDRSH and TDLRSH photoionization spectra are found to constitute a large improvement over the TDLDA photoionization spectrum and a more modest improvement over the TDHF photoionization spectrum.
