Dresden 2026 – scientific programme
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DY: Fachverband Dynamik und Statistische Physik
DY 46: Many-body Quantum Dynamics I (joint session DY/TT)
DY 46.9: Talk
Thursday, March 12, 2026, 11:45–12:00, HÜL/S186
First principles simulation of spin diffusion using dynamic mean-fields — •Timo Gräßer1, Matthias Ernst1, and Götz S. Uhrig2 — 1Institute of Molecular Physical Science, ETH Zurich, 8093 Zurich, Switzerland — 2Condensed Matter Physics, TU Dortmund University, 44227 Dortmund, Germany
The transfer of a globally conserved polarization among a homogeneous spin ensemble is called spin diffusion and one of the most important phenomena in the broad field of magnetic resonance. Describing spin diffusion theoretically is a notoriously difficult task due to the large number of spins involved. We use a description through dynamic mean-fields (dubbed spinDMFT [1]) to derive an effective model for spectral spin diffusion. The approach is benchmarked for two crystalline test samples, malonic acid and dipotassium α-D-glucopyranose-1-phosphate dihydrate, yielding a remarkable agreement with experimental data and requiring only little computational effort. This strongly supports the use of spinDMFT, which may be extended in future works to understand spin diffusion in dynamic nuclear polarization (DNP) experiments [2].
[1] T. Gräßer et al., Phys. Rev. Research 3, 043168 (2021), DOI 10.1103/PhysRevResearch.3.043168
[2] J. Eills et al., Chem. Rev. 123, 1417 (2023), DOI 10.1021/acs.chemrev.2c00534
Keywords: spin diffusion; dynamic mean-field theory; nuclear magnetic resonance; numerical approach