Simulating the interplay of dipolar and quadrupolar interactions in NMR by spin dynamic mean-field theory
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915770860044288 |
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| author | Gräßer, Timo Uhrig, Götz S. |
| author_facet | Gräßer, Timo Uhrig, Götz S. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_17720 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Simulating the interplay of dipolar and quadrupolar interactions in NMR by spin dynamic mean-field theory Gräßer, Timo Uhrig, Götz S. Chemical Physics Strongly Correlated Electrons 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. |
| title | Simulating the interplay of dipolar and quadrupolar interactions in NMR by spin dynamic mean-field theory |
| topic | Chemical Physics Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2507.17720 |