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Updated: Sep 23, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
13C and 19F nucleus-electron correlation and self-energies
Janina Vohdin1, Christof Holzer1
1Institute of Quantum Materials and Technologies, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.
Abstract:
We present a theoretical and numerical study of the correlation between electrons and the fermionic 13C and 19F 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 demonstrated, and vertex corrections are shown to be strictly necessary to obtain reasonable results. The theoretical and technical requirements for a quantum mechanical treatment of 13C and 19F nuclei are also addressed in this study, thereby facilitating further research in this area.
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