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Vacuum polarization in molecules I: Uehling interaction
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abstract
Radiative corrections to electronic structure are characterized by perturbative expansions in $\alpha$ and $Z\alpha$, where $\alpha$ is the fine-structure constant and $Z$ is the nuclear charge. A formulation of the leading-order $\alpha(Z\alpha)$ Uehling contribution to the renormalized vacuum polarization is reported in a form that is convenient for implementation in computational studies of the relativistic electronic structures of molecules. Benchmark calculations based on these methods are reported that include the leading-order vacuum polarization effects within relativistic mean-field methods for the E119$^+$ ion and the closed-shell diatomic species E119F.
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Quantum electrodynamic corrections for molecules: Vacuum polarisation and electron self energy in a two-component relativistic framework
QED corrections to ionization and transition energies are implemented in a two-component ZORA framework and shown to mostly match four-component reference calculations within a few percent.
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