Calculation of dynamical parameters for photoionization requires an accurate description of the initial and final states of the system, as well as of the outgoing electron. We show that using a linear combination of atomic orbitals B-spline density functional theory (DFT) method to describe the outgoing electron, in combination with correlated equation of motion coupled cluster singles and double Dyson orbitals, gives good agreement with experiment and outperforms other simpler approaches, like plane and Coulomb waves, used to describe the photoelectron. Results are presented for cross-sections, angular distributions, and dichroic parameters in chiral molecules, as well as for photoionization from excited states. We also present a comparison with the results obtained using Hartree–Fock and DFT molecular orbitals selected according to Koopmans’ theorem for the bound states.

中文翻译：

---

光电离动力学参数的准确描述。

用于光电离的动力学参数的计算需要对系统以及输出电子的初始和最终状态的准确描述。我们表明，使用原子轨道的线性组合B样条密度泛函理论（DFT）方法来描述输出电子，结合运动耦合簇单和双戴森轨道的相关方程，与实验具有良好的一致性，并且优于其他简单方法用来描述光电子的方法，例如平面波和库仑波。给出了手性分子的横截面，角度分布和二向色性参数以及激发态的光电离的结果。