论文标题
结合时间依赖性密度功能理论和$δ$ SCF方法，以进行精确的核心电子光谱
Combining time-dependent density functional theory and the $Δ$SCF approach for accurate core-electron spectra
论文作者
论文摘要
探测从核心水平到空置轨道的电子激发的光谱镜（例如X射线吸收光谱和电子能量损耗光谱）被广泛用于洞悉材料的电子和化学结构。为了支持实验光谱的解释，我们评估了结合线性响应时间依赖性密度（TDDFT）功能理论与$δ$δ$〜self \ nobreakdash-consensissent Field（$δ$ SCF）方法的第一原理方法的性能。特别是，我们首先使用TDDFT来计算核心级别的频谱，然后移动频谱，以使TDDFT的最低激发能与$δ$ SCF的最低激发能相符。我们将此方法应用于几个小分子，并在计算和测量的光谱之间找到令人鼓舞的一致性。
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical structure of materials. To support the interpretation of experimental spectra, we assess the performance of a first-principles approach that combines linear-response time-dependent density (TDDFT) functional theory with the $Δ$~self\nobreakdash-consistent field ($Δ$SCF) approach. In particular, we first use TDDFT to calculate the core-level spectrum and then shift the spectrum such that the lowest excitation energy from TDDFT agrees with that from $Δ$SCF. We apply this method to several small molecules and find encouraging agreement between calculated and measured spectra.
