arXiv subjects

Timo Gräßer

Publications and source records attributed to Timo Gräßer.

7 recordsLinked to original sources

arXiv2026

Dynamical mean-field theory for dense spin systems at finite temperature

In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to approximate time-dependent spin correlations. In this work, we develop a crucial extension of the method to systems at finite temperature, able to compute imaginary-time correlations and thermodynamical quantities. We benchmark the method by comparison to results in finite-size systems, obtaining very good agreement with correlations in a random-coupling system, good agreement for a ferromagnetic system and large discrepancies in the case of an antiferromagnet. We note the appearance of ferromagnetic order in the method. We discuss possible extensions and potential applications of the approach.

cond-mat.str-el↗

arXiv2026

First-principles simulation of spin diffusion in static solids using dynamic mean-field theory

The dynamics of disordered nuclear spin ensembles are the subject of nuclear magnetic resonance studies. Due to the through-space long-range dipolar interaction generically many spins are involved in the time evolution, so that exact brute force calculations are impossible. The recently established spin dynamic mean-field theory (spinDMFT) represents an efficient and unbiased alternative to overcome this challenge. The approach only requires the dipolar couplings as input and the only prerequisite for its applicability is that each spin interacts with a large number of other spins. In this article, we show that spinDMFT can be used to describe spectral spin diffusion in static samples and to simulate zero-quantum line shapes which eluded an efficient quantitative simulation so far to the best of our knowledge. We perform benchmarks for two test substances that establish an excellent match with published experimental data. As spinDMFT combines low computational effort with high accuracy, we strongly suggest to use it for large-scale simulations of spin diffusion, which are important in various areas of magnetic resonance.

cond-mat.mtrl-sci↗

arXiv2025

Simulating the interplay of dipolar and quadrupolar interactions in NMR by spin dynamic mean-field theory

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.

physics.chem-ph↗

arXiv2024

Microscopic understanding of NMR signals by dynamic mean-field theory for spins

A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay (FID), pair correlations are needed in addition. They can be computed on spin clusters of moderate size which are coupled to the dynamic mean fields determined in a first step by spinDMFT. We dub this versatile approach non-local spinDMFT (nl-spinDMFT). It is a particular asset of nl-spinDMFT that one knows from where the contributions to the FID stem. We illustrate the strengths of nl-spinDMFT in comparison to experimental data for CaF$_2$. Furthermore, spinDMFT provides the dynamic mean fields explaining the FID of the nuclear spins of $^{13}$C in adamantane up to some static noise. The spin Hahn echo in adamantane is free from effects of static noise and agrees excellently with the spinDMFT results without further fitting.

cond-mat.stat-mech↗

arXiv2023

Understanding the dynamics of randomly positioned dipolar spin ensembles

Dipolar spin ensembles with random spin positions attract much attention currently because they help to understand decoherence as it occurs in solid state quantum bits in contact with spin baths. Also, these ensembles are systems which may show many-body localization, at least in the sense of very slow spin dynamics. We present measurements of the autocorrelations of spins on diamond surfaces in a doubly-rotating frame which eliminates local disorder. Strikingly, the time scales in the longitudinal and the transversal channel differ by more than one order of magnitude which is a factor much greater than one would have expected from simulations of spins on lattices. A previously developed dynamic mean-field theory for spins (spinDMFT) fails to explain this phenomenon. Thus, we improve it by extending it to clusters (CspinDMFT). This theory does capture the striking mismatch up to two orders of magnitude for random ensembles. Without positional disorder, however, the mismatch is only moderate with a factor below 4. The pivotal role of positional disorder suggests that the strong mismatch is linked to precursors of many-body localization.

cond-mat.dis-nn↗

arXiv2023

Truncated Wigner approximation for the bosonic model of large spin baths

The central spin model has a wide applicability, it is ideally suited to describe a small quantum system, for instance a quantum bit, in contact to a bath of spins, e.g., nuclear spins, or other small quantum systems in general. According to previous work~[Röhrig \textit{et al.}, Phys. Rev. B {\bf 97}, 165431 (2018)], a large bath of quantum spins can be described as a bath of quantum harmonic oscillators. But the resulting quantum model is still far from being straightforward solvable. Hence we consider a chain representation for the bosonic degrees of freedom to study how well a truncated Wigner approximation of the effective model of harmonic oscillators works in comparison with other approximate and exact methods. Numerically, we examine the effect of the number of bath spins and of the truncation level, i.e., the chain length.

cond-mat.mes-hall↗

arXiv2022

Dynamic mean-field theory for dense spin systems at infinite temperature

A dynamic mean-field theory for spin ensembles (spinDMFT) at infinite temperatures on arbitrary lattices is established. The approach is introduced for an isotropic Heisenberg model with $S = \tfrac12$ and external field. For large coordination numbers, it is shown that the effect of the environment of each spin is captured by a classical time-dependent random mean-field which is normally distributed. Expectation values are calculated by averaging over these mean-fields, i.e., by a path integral over the normal distributions. A self-consistency condition is derived by linking the moments defining the normal distributions to spin autocorrelations. In this framework, we explicitly show how the rotating wave approximation becomes a valid description for increasing magnetic field. We also demonstrate that the approach can easily be extended. Exemplarily, we employ it to reach a quantitative understanding of a dense ensemble of spins with dipolar interaction which are distributed randomly on a plane including static Gaussian noise as well.

cond-mat.stat-mech↗