SciPost Submission Page
Simulating the interplay of dipolar and quadrupolar interactions in NMR by spin dynamic mean-field theory
by Timo Gräßer, Götz S. Uhrig
Submission summary
| Authors (as registered SciPost users): | Timo Gräßer · Götz S. Uhrig |
| Submission information | |
|---|---|
| Preprint Link: | https://arxiv.org/abs/2507.17720v5 (pdf) |
| Code repository: | https://doi.org/10.17877/TUDODATA-2025-MD4EYWOL |
| Date submitted: | Dec. 3, 2025, 9:34 a.m. |
| Submitted by: | Timo Gräßer |
| Submitted to: | SciPost Physics |
| Ontological classification | |
|---|---|
| Academic field: | Physics |
| Specialties: |
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| Approaches: | Theoretical, Computational |
Abstract
The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT) represents an efficient yet accurate method to deal with this scenario. SpinDMFT reduces a complex lattice system to a time-dependent single-site problem, which can be solved numerically with small computational effort. Since the approach retains local quantum degrees of freedom, a quadrupolar term can be exactly incorporated. This allows us to study the interplay of dipolar and quadrupolar interactions for any parameter range, i.e., without the need for a perturbative treatment. We obtain a remarkable agreement with experimental data for an aluminium nitride monocrystal, which strongly suggests the use of spinDMFT as a prediction tool. Furthermore, we draw a comparison between a quantum-mechanical and a classical version of spinDMFT showing that local quantum effects are of great importance for the studied type of system.
Author indications on fulfilling journal expectations
- Provide a novel and synergetic link between different research areas.
- Open a new pathway in an existing or a new research direction, with clear potential for multi-pronged follow-up work
- Detail a groundbreaking theoretical/experimental/computational discovery
- Present a breakthrough on a previously-identified and long-standing research stumbling block
Author comments upon resubmission
List of changes
1.) We added a new section (4) containing an extension of the model and comparison to experimental data for AlN.
Minor changes:
2.) We included a sentence about the experimental comparison in the abstract and a paragraph in the conclusion
3.) We removed one hbar in Eq. (2) to align with the standard NMR convention
4.) We changed the definition of Omega in Eq. (4) to align with the convention of the experiment we are comparing our results to
5.) In the paragraph before Eq. (18), we argue that for an included quadrupolar interaction, the dynamics becomes more local making the autocorrelation a good approximation of the FID
6.) We improved some formulations and removed several typos