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Vacuum polarization in molecules I: Uehling interaction

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arxiv 2405.11262 v2 pith:ETJOTA7J submitted 2024-05-18 physics.atom-ph quant-ph

classification physics.atom-phquant-ph
keywords alphapolarizationvacuumelectronicleading-ordermethodsmoleculesrelativistic
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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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Cited by 1 Pith paper

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  1. Quantum electrodynamic corrections for molecules: Vacuum polarisation and electron self energy in a two-component relativistic framework

    physics.chem-ph 2024-11 conditional novelty 6.0 of 10

    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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