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Operator-based floquet theory and its applications to solid-state NMR

Scholz, Ingo Gerhard

Published Jan 1, 2010• 0 citations
Publisher

Abstract

The work in this thesis presents an operator-based Floquet formalism which can be used to describe a Hamiltonian with multiple time dependencies, i.e. multiple basic frequencies in solid-state Nuclear Magnetic Resonance (NMR) experiments.In solid-state NMR, the time dependence can be caused for example by magic-angle spinning (MAS) where the sample is rotated about a specific (magic) angle with respect to the static field, thus averaging all anisotropic spin interactions.Radio-frequency irradiation, which is

DOI
10.3929/ethz-a-006103136

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The work in this thesis presents an operator-based Floquet formalism which can be used to describe a Hamiltonian with multiple time dependencies, i.e. multiple basic frequencies in solid-state Nuclear Magnetic Resonance (NMR) experiments.In solid-state NMR, the time dependence can be caused for example by magic-angle spinning (MAS) where the sample is rotated about a specific (magic) angle with respect to the static field, thus averaging all anisotropic spin interactions.Radio-frequency irradiation, which is
An accurate theoretical treatment of periodically driven quantum systems is crucial for various fields in the exact sciences, for instance Nuclear Magnetic Resonance (NMR) spectroscopy. Conventionally, either average Hamiltonian theory or Floquet theory is used to predict or describe experimental outcomes, such as the time evolution or the spectra yielding the information of the sample under study. A detailed analysis of the equivalence of these two approaches with an emphasis on applications in NMR will help to improve the theoretical understanding of NMR experiments. In this work, we identify the Floquet-Magnus expansion as essential to prove the mathematical equivalence of Floquet theory and average Hamiltonian theory. We advocate a calculation scheme which is less prone to algebraic mistakes because explicit integration is avoided. On this basis, we provide the first four orders of both theories. We further examine their applicability to some experiments in NMR. As examples, we investigate the Bloch-Siegert shift and dipolar coupled spin systems under magic-angle spinning. Based on our analysis, we recommend the use of the Floquet-Van Vleck approach including both the effective Hamiltonian and the kick operator. The consistent separation of secular and non-secular contributions appears to be especially advantageous for numerical robustness. Its accuracy is about three times better than the one provided by average Hamiltonian theory despite their formal equivalence. Our findings provide important insights into the theoretical background of Floquet theory and average Hamiltonian theory. This includes the extent of their algebraic and perturbative equivalence, with an emphasis on how these findings are of relevance in the analysis of solid-state NMR experiments.
This article presents the application of continuous Floquet theory in solid-state nuclear magnetic resonance (NMR). Continuous Floquet theory extends the traditional Floquet theory to non-continuous Hamiltonians, enabling the description of observable effects not fully captured by the traditional Floquet theory due to its requirement for a periodic Hamiltonian. We present closed-form expressions for computing first- and second-order effective Hamiltonians, streamlining integration with the traditional Floquet theory and facilitating application in NMR experiments featuring multiple modulation frequencies. Subsequently, we show examples of the practical application of continuous Floquet theory by investigating several solid-state NMR experiments. These examples illustrate the importance of the duration of the pulse scheme regarding the width of the resonance conditions and the near-resonance behavior.
The Floquet-Magnus and Fer expansion schemes were introduced in solid-state nuclear magnetic resonance (NMR) in 2011 and 2006, respectively. Key features of the Floquet magnus expansion are its ability to account for the calculations developed in a finite-dimensional Hilbert space instead of an infinite-dimensional space within the Floquet theory as well as its use of its distinguishable function from other theories such as average Hamiltonian theory, Floquet theory, and Fer expansion, which facilitates the evaluation of the spin behavior in between the stroboscopic observation points. This article focuses on revisiting the Floquet-Magnus and Fer expansion approaches and applying both methods to calculate the effective Hamiltonians and propagators, which control the spin system evolution during the Triple Oscillating Field Technique radiation experiment (TOFU). The TOFU pulse sequence is an important technique that was shown to avoid the dipolar truncation problem and form a new basis for accurate distance measurement by solid-state NMR. We take advantage of the interaction frequencies and the time modulation arising from the TOFU pulse sequence allowing selective recoupling of specific terms in the Hamiltonian that fulfill determined specific conditions. The work presented unifies and generalizes existing results of the Floquet-Magnus and Fer expansions and delivers illustrations of novel springs that boost previous applications that are based on the classical information. We believe that the revisited approaches of this work and the derived expressions can serve as useful information and numerical tools for time evolution in time-resolved spectroscopy, quantum control, and open system quantum dynamics.
This article presents the application of continuous Floquet theory in solid-state NMR. Continuous Floquet theory extends traditional Floquet theory to non-continuous Hamiltonians, enabling the description of observable effects not fully captured by traditional Floquet theory due to its requirement for a periodic Hamiltonian. We present closed-form expressions for computing first and second-order effective Hamiltonians, streamlining integration with traditional Floquet theory and facilitating application in NMR experiments featuring multiple modulation frequencies. Subsequently, we show examples of the practical application of Continuous Floquet theory by investigating several solid-state NMR experiments. These examples illustrate the importance of the duration of the pulse scheme regarding the width of the resonance conditions and the near-resonance behavior.