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Molecular Physics

Unitary bounds and controllability of quantum evolution in NMR spectroscopy

Thomas S. Untidt, Steffen J. Glaser, Christian Griesinger, Niels Chr. Nielsen

Published Jun 20, 1999• 17 citations
Publisher

Abstract

The effect of restricted control of unitary quantum evolution is investigated with specific attention to NMR spectroscopy. It is demonstrated that in cases where the Hamiltonian through commutation fails to span the entire Lie algebra su(n) for an n-level quantum system, the maximum transfer efficiency may be reduced significantly relative to previously known unitary bounds on spin dynamics. The paper describes methods to determine the degree of controllability and the conditional unitary bounds induced by restricted control. These features are exemplified in relation to heteronuclear coherence transfer by planar and isotropic mixing in liquid state NMR.

DOI
10.1080/00268979909483117

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The effect of restricted control of unitary quantum evolution is investigated with specific attention to NMR spectroscopy. It is demonstrated that in cases where the Hamiltonian through commutation fails to span the entire Lie algebra su(n) for an n-level quantum system, the maximum transfer efficiency may be reduced significantly relative to previously known unitary bounds on spin dynamics. The paper describes methods to determine the degree of controllability and the conditional unitary bounds induced by restricted control. These features are exemplified in relation to heteronuclear coherence transfer by planar and isotropic mixing in liquid state NMR.
We report analytical solutions to the unitary bound problem for coherence/polarization transfer in IS two-spin-12 systems by means of unitary operations. Theoretical upper bounds for the transfer efficiency along with the associated optimum transformation operators are obtained analytically by decomposing the unitary operator as a product of exponentials in the special unitary Lie group SU(4). Addressing NMR spectroscopy as a specific example, the method is demonstrated for the non-Hermitian transfers I−→S− and 2I−Sz→S− being relevant for heteronuclear single-quantum coherence (HSQC) experiments as well as the double- to single-quantum transfer I−S−→I−Sβ+IβS− being representative for coherence-order and spin-state-selective transfer in INADEQUATE CR experiments. Furthermore, using a Lagrangian function approach it is demonstrated how the method enables analytical description of two-dimensional bounds for Iz→Sz cross polarization.
The effect of spin permutation symmetry on the maximum achievable efficiency of coherence transfer between pairs of Hermitian or non-Hermitian spin operators is investigated. It is shown that spin permutation symmetry may tighten significantly the quantum mechanical bounds hitherto known to apply for coherence transfer processes. This feature is demonstrated for the heteronuclear coherence transfer processes S x → F x , S - → F - and 2F z S x → F x , 2F z S - → F - (F = Σ n i=1 I i ) in I2S and I3S (n = 2,3) spin-1/2 systems. The bounds arising from permutation symmetry apply for non-selective multidimensional NMR experiments.
Modern applications of quantum control in quantum information science and technology require the precise characterization of quantum states and quantum channels. In particular, high-performance quantum state engineering often demands that quantum states are transferred with optimal efficiency via realizable controlled evolution, the latter often modeled by quantum channels. When an appropriate quantum control model for an interested system is constructed, the exploration of optimal bounds on state transfer for the underlying quantum channel is then an important task. In this work, we analyze the state transfer efficiency problem for different classes of quantum channels, including unitary, mixed unitary, and Markovian. We then apply the theory to nuclear magnetic resonance (NMR) experiments. We show that two most commonly used control techniques in NMR, namely gradient field control and phase cycling, can be described by mixed unitary channels. Then we show that employing mixed unitary channels does not extend the unitarily accessible region of states. Also, we present a strategy of optimal experiment design, which incorporates coherent radio-frequency field control, gradient field control, and phase cycling, aiming at maximizing state transfer efficiency and meanwhile minimizing the number of experiments required. Finally, we perform pseudopure state preparation experiments on two- and three-spin systems, in order to test the bound theory and to demonstrate the usefulness of nonunitary control means.
In this paper, we study the design of pulse sequences for nuclear magnetic resonance spectroscopy as a problem of time optimal control of the unitary propagator. Radio-frequency pulses are used in coherent spectroscopy to implement a unitary transfer between states. Pulse sequences that accomplish a desired transfer should be as short as possible in order to minimize the effects of relaxation and to optimize the sensitivity of the experiments. Here, we give an analytical characterization of such time optimal pulse sequences applicable to coherence transfer experiments in multiple-spin systems. We have adopted a general mathematical formulation, and present many of our results in this setting, mindful of the fact that new structures in optimal pulse design are constantly arising. From a general control theory perspective, the problems we want to study have the following character. Suppose we are given a controllable right invariant system on a compact Lie group. What is the minimum time required to steer the system from some initial point to a specified final point? In nuclear magnetic resonance (NMR) spectroscopy and quantum computing, this translates to, what is the minimum time required to produce a unitary propagator? We also give an analytical characterization of maximum achievable transfer in a given time for the two-spin system.
Abstract In quantum control, quantum speed limits provide fundamental lower bounds on the time that is needed to implement certain unitary transformations. Using Lie algebraic methods, we link these speed limits to symmetries of the control Hamiltonians and provide quantitative bounds that can be calculated without solving the controlled system dynamics. In particular we focus on two scenarios: On one hand, we provide bounds on the time that is needed for a control system to implement a given target unitary U and on the other hand we bound the time to implement the most difficult to reach evolution e − i θ H s of a target Hamiltonian H s . We apply our abstract bounds on physically relevant systems like coupled qubits, spin chains, globally controlled Rydberg atoms and NMR molecules and compare our results to the existing literature. We hope that our bounds can aid experimentalists to identify bottlenecks and design faster quantum control systems.
Under mild conditions the experimentally accessible Hamiltonians in ensembles of N coupled, nondegenerate spins-½ are shown to generate the entire Lie group SU(2 N ). This is the case e.g., in nuclear magnetic resonance (NMR) spectroscopy [1], where quantum computing gates [2] are implemented by unitary propagators, viz the ‘rf-pulse sequences’. The maximum achievable coherence transfer amplitude under unitary Hamiltonian dynamics of ensembles translates into a minimum Euclidean distance: the minimal distance between the unitary orbit of some given initial state represented by a density operator (or its signal-relevant components collected in a matrix A) and a given final state or observable (or its components C †). This distance relates to the C-numerical range of A, W C(A) := {tr(UAU -1 C)|U ∈ SU(2 N )}, and its largest absolute value, the C-numerical radius of A, rC(A):=maxU∣tr{UAU−1C}∣[3] r_C \left( A \right) : = \mathop {{\rm{max}}}\limits_U |tr\left\{ {U AU^{ - 1} C} \right\}|\left[ {\rm{3}} \right] rC​(A):=Umax​∣tr{UAU−1C}∣[3] [3]. The geometry of the C-numerical range includes as limiting cases the notions of ensembles comprising entangled as well as classically mixed components. In the latter, entropy and relative entropy relate to Euclidean distances. Given two arbitrary matrices A,C ∈ Mat n (C), the first gradient-flow-based computer algorithm [4-6] for minimising the Euclidean distance between the unitary orbit of A and C † (or rather C) in the general case is presented.