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EPJ Web of Conferences

Formalism and Interactions in NMR

Hervé Desvaux

Published Jan 1, 2012• 0 citations
Publisher

Abstract

In this lecture, a fast overview of the formalism used in Nuclear Magnetic Resonance is provided, with a stress on the density matrix approach. Its equivalence to the classical derivation for particular spin systems is shown. The different interactions which are usually encountered are introduced. Finally, the case of randomly time-dependent interactions inducing relaxation is addressed.

DOI
10.1051/epjconf/20123001002

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In this lecture, a fast overview of the formalism used in Nuclear Magnetic Resonance is provided, with a stress on the density matrix approach. Its equivalence to the classical derivation for particular spin systems is shown. The different interactions which are usually encountered are introduced. Finally, the case of randomly time-dependent interactions inducing relaxation is addressed.
Spin relaxation has been at the core of many studies since the early days of nuclear magnetic resonance (NMR) and the underlying theory worked out by its founding fathers. This Bloch-Redfield-Abraham relaxation theory has been recently reinvestigated () in the perspective of Lindblad theory of quantum Markovian master equations in order to account for situations where the widely used semi-classical relaxation theory breaks down. In this article, we review the conventional approach of quantum mechanical theory of NMR relaxation and show that, under the usual assumptions, it is equivalent to the Lindblad formulation. We also comment on the debate on semi-classical versus quantum versions of spectral density functions involved in relaxation.
This book consists of a series of lectures introducing what the author believes to be the theoretical minimum for the understanding of nuclear spin dynamics, the branch of physics underpinning magnetic resonance techniques such as NMR and MRI. Spin dynamics ultimately concern the study of the state and time evolution of systems made by a large collection of particles possessing spin, one of the most subtle and indeed fascinating concepts in relativistic quantum mechanics and whose understanding requires a mix of quantum mechanics, Hamiltonian dynamics and advanced mathematics. Written in the concise and direct style appropriate for university lectures, this book is addressed to both undergraduate and postgraduate students who are approaching magnetic resonance studies and want to reach the theoretical minimum required to understand the wider topic and its main applications. The book is suitable for researchers who work in the field of magnetic resonance and want to know more about its theoretical fundamentals. Finally, built as a complete set of 12 lectures and 4 workshops, the book can act as a solid reference to lecturers of magnetic resonance university modules. Trained in a world-leading research laboratory internationally recognised for its contributions to the NMR field, the author has a track record in theoretical and methodological developments of nuclear spin dynamics. In this book, he tries to merge his passion for the understanding of physics through its mathematical rendering with his personal quest for the elegance of a clean, clear and satisfactory explanation.
After a general introduction to nuclear magnetic resonance (NMR), we give the basics of implementing quantum algorithms. We describe how qubits are realized and controlled with RF pulses, their internal interactions, and gradient fields. A peculiarity of NMR is that the internal interactions (given by the internal Hamiltonian) are always on. We discuss how they can be effectively turned off with the help of a standard NMR method called ``refocusing''. Liquid state NMR experiments are done at room temperature, leading to an extremely mixed (that is, nearly random) initial state. Despite this high degree of randomness, it is possible to investigate QIP because the relaxation time (the time scale over which useful signal from a computation is lost) is sufficiently long. We explain how this feature leads to the crucial ability of simulating a pure (non-random) state by using ``pseudopure'' states. We discuss how the ``answer'' provided by a computation is obtained by measurement and how this measurement differs from the ideal, projective measurement of QIP. We then give implementations of some simple quantum algorithms with a typical experimental result. We conclude with a discussion of what we have learned from NMR QIP so far and what the prospects for future NMR QIP experiments are.
We present a derivation of the Redfield formalism for treating the dissipative dynamics of a time-dependent quantum system coupled to a classical environment. We compare such a formalism with the master equation approach where the environments are treated quantum mechanically. Focusing on a time-dependent spin-1/21/21/2 system we demonstrate the equivalence between both approaches by showing that they lead to the same Bloch equations and, as a consequence, to the same characteristic times T1{T}_{1}T1​ and T2{T}_{2}T2​ (associated with the longitudinal and transverse relaxations, respectively). These characteristic times are shown to be related to the operator-sum representation and the equivalent phenomenological-operator approach. Finally, we present a protocol to circumvent the decoherence processes due to the loss of energy (and thus, associated with T1{T}_{1}T1​). To this end, we simply associate the time dependence of the quantum system to an easily achieved modulated frequency. A possible implementation of the protocol is also proposed in the context of nuclear magnetic resonance.
Abstract We are now equipped with the necessary mathematical background to analyse NMR in quantum-mechanical terms. In this chapter, the analysis is restricted to standard NMR, essentially the free-induction decay following a single r.f. pulse. The first section deals with the case when the only interaction experienced by the spins is the Zeeman interaction with an external field. It illustrates the way in which quantum mechanics is used in practice and its main result is a quantum justification of the equation of motion of the magnetization derived in Chapter 1 by a purely classical approach. The second section is a simplified description of chemical shifts and indirect interactions and of their influence on the NMR spectra. For such a simple problem, it will already become apparent that the formal machinery developed in the previous chapters is far superior to the classical or naive quantum methods, as regards the ease and the simplicity with which quantitative results are obtained.