RPA computes nucleus-electron correlation energies for 13C and 19F while GW self-energies for nuclear densities require vertex corrections to overcome self-interaction errors.
$^{13}$C and $^{19}$F Nucleus-Electron Correlation and Self-Energies
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abstract
We present a theoretical and numerical study of the correlation between electrons and the fermionic $^{13}$C and $^{19}$F nuclei. We use the random-phase approximation (RPA) as a valuable tool in obtaining these correlation energies. A special connection between the RPA and second-order perturbation theory for the inter-fermionic interaction is outlined. Subsequently, Green's function based $GW$ self-energies are evaluated for the nuclear densities. The strong influence of self-interaction errors is outlined, and vertex corrections are shown to be strictly necessary to obtain reasonable results. The theoretical and technical requirements for a quantum mechanical treatment of $^{13}$C and $^{19}$F nuclei are also addressed in this work, thereby facilitating further research in this area.
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physics.chem-ph 1years
2026 1verdicts
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$^{13}$C and $^{19}$F Nucleus-Electron Correlation and Self-Energies
RPA computes nucleus-electron correlation energies for 13C and 19F while GW self-energies for nuclear densities require vertex corrections to overcome self-interaction errors.