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MA: Fachverband Magnetismus

MA 15: Poster I

MA 15.21: Poster

Dienstag, 18. März 2025, 10:00–12:30, P1

Prospects of spin dynamic mean-field theory for nuclear magnetic resonance — •Timo Gräßer and Götz S. Uhrig — Condensed Matter Physics, TU Dortmund University, Germany

The recently developed dynamic mean-field theory for spins at infinite temperature (spinDMFT) [1] is perfectly tailored to simulate NMR experiments. The underlying idea of spinDMFT is to couple a spin to a dynamic Gaussian mean-field with second moments that are self-consistently linked to the spin’s autocorrelations. The approach can be straight-forwardly improved by considering clusters of spins quantum-mechanically in a mean-field background [2,3]. As such, the extension to a non-local spinDMFT (nl-spinDMFT) has been successfully benchmarked for calcium fluoride (CaF₂) and adamantane (C₁₀H₁₆) [3]. Due to the low computational requirements and the high flexibility of the method, it can be applied to various scenarios in NMR such as magic angle spinning (MAS) or spin diffusion.

[1] T. Gräßer et al., Phys. Rev. Research 3, 043168 (2021).

[2] T. Gräßer et al., Phys. Rev. Research 5, 043191 (2023).

[3] T. Gräßer et al., Solid State NMR 132, 101936 (2024).

Keywords: nuclear magnetic resonance; dynamic mean-field theory; spin relaxation; spin diffusion; numerical simulation