Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications

@article{Zaitsevskii2022GeneralizedRS,
  title={Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications},
  author={Andr{\'e}i V. Zaitsevskii and Nikolai S. Mosyagin and Alexander V. Oleynichenko and Ephraim Eliav},
  journal={International Journal of Quantum Chemistry},
  year={2022}
}
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 ≤ 3 for the two former elements and n ≤ 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… 

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