论文标题
广义相对论的小核伪电势核算量子电动动力效应：建筑和试点应用
Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications
论文作者
论文摘要
描述了一个简单的程序，将一环量子电动力学（QED）校正纳入广义（Gatchina）非本地形状符合性相对论假模型。 LU，TL和RA的伪电位仅更换内核心外壳（用量子数字$ n \ le 3 $用于两个以前的元素，后者的$ n \ le 4 $）来自参考原子scf问题的解决方案，其中dirac-coulomb-bolomb-bromb-bromb-bromb-bromb-bearomb-brebreomb-brebReit hamiltonian添加了模型lamb lamb for Model lamb lamb shipter。证明对在SCF水平上评估的原子价激发能的QED贡献超出了假能力近似本身所引入的误差。新模型在计算两价电子原子系统的激发能量中使用了中间 - 汉密尔顿相对论空间耦合群集方法重新汇总，以进行不完整的主要模型空间。讨论了对高准确分子激发态计算的影响。
A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing only inner core shells (with principal quantum numbers $n\le 3$ for the two former elements and $n\le 4$ for the latter one) are derived from the solutions of reference atomic SCF problems with the Dirac-Coulomb-Breit Hamiltonian to which the model Lamb shift operator added. QED contributions to atomic valence excitation energies evaluated at the SCF level are demonstrated to exceed the errors introduced by the pseudopotential approximation itself by an order of magnitude. Pilot applications of the new model to calculations of excitation energies of two-valence-electron atomic systems using the intermediate-Hamiltonian relativistic Fock space coupled cluster method reformulated here for incomplete main model spaces are reported. Implications for high-accuracy molecular excited state calculations are discussed.
