标题： 电子电偶极矩相互作用的零阶近似方法 显示英文标题

标题： Zeroth order regular approximation approach to electric dipole moment interactions of the electron

摘要： 一种准相对论的两组分方法，用于高效计算由电子永久电偶极矩（eEDM）引起的$\mathcal{P,T}$-奇相互作用。该方法在零级正则近似（ZORA）下使用（两组分）复数广义哈特里-福克（cGHF）和复数广义科恩-申克（cGKS）方案。在应用于选择的重元素极性双原子分子自由基时，这些是eEDM实验的有希望的候选物，该方法与相对论四组分电子相关计算进行了比较，并确认了对RaF、BaF、YbF和HgF中未配对电子起作用的有效电场值。计算表明，仅涉及狄拉克双旋量下分量的纯相对论效应可以通过仅显式处理上分量来很好地描述。 显示英文摘要

摘要： A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P,T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock (cGHF) and a complex generalized Kohn-Sham (cGKS) scheme within the zeroth order regular approximation (ZORA). In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electrical field acting on the unpaired electron for RaF, BaF, YbF and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.