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Proceedings of the National Academy of Sciences

Optimal pulse design in quantum control: A unified computational method

Jr-Shin Li, Justin Ruths, Tsyr‐Yan Yu, Haribabu Arthanari, Gerhard Wagner

Published Jan 18, 2011• 131 citations
Publisher

Abstract

Many key aspects of control of quantum systems involve manipulating a large quantum ensemble exhibiting variation in the value of parameters characterizing the system dynamics. Developing electromagnetic pulses to produce a desired evolution in the presence of such variation is a fundamental and challenging problem in this research area. We present such robust pulse designs as an optimal control problem of a continuum of bilinear systems with a common control function. We map this control problem of infinite dimension to a problem of polynomial approximation employing tools from geometric control theory. We then adopt this new notion and develop a unified computational method for optimal pulse design using ideas from pseudospectral approximations, by which a continuous-time optimal control problem of pulse design can be discretized to a constrained optimization problem with spectral accuracy. Furthermore, this is a highly flexible and efficient numerical method that requires low order of discretization and yields inherently smooth solutions. We demonstrate this method by designing effective broadband π/2 and π pulses with reduced rf energy and pulse duration, which show significant sensitivity enhancement at the edge of the spectrum over conventional pulses in 1D and 2D NMR spectroscopy experiments.

DOI
10.1073/pnas.1009797108

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•Jan 1, 2011•0 citations
Many key aspects of control of quantum systems involve manipulating a large quantum ensemble exhibiting variation in the value of parameters characterizing the system dynamics. Developing electromagnetic pulses to produce a desired evolution in the presence of such variation is a fundamental and challenging problem in this research area. We present such robust pulse designs as an optimal control problem of a continuum of bilinear systems with a common control function. We map this control problem of infinite dimension to a problem of polynomial approximation employing tools from geometric control theory. We then adopt this new notion and develop a unified computational method for optimal pulse design using ideas from pseudospectral approximations, by which a continuous-time optimal control problem of pulse design can be discretized to a constrained optimization problem with spectral accuracy. Furthermore, this is a highly flexible and efficient numerical method that requires low order of discretization and yields inherently smooth solutions. We demonstrate this method by designing effective broadband π/2 and π pulses with reduced rf energy and pulse duration, which show significant sensitivity enhancement at the edge of the spectrum over conventional pulses in 1D and 2D NMR spectroscopy experiments.
In our previous work, we have shown that the pseudospectral method is an effective and flexible computation scheme for deriving pulses for optimal control of quantum systems. In practice, however, quantum systems often exhibit variation in the parameters that characterize the system dynamics. This leads us to consider the control of an ensemble (or continuum) of quantum systems indexed by the system parameters that show variation. We cast the design of pulses as an optimal ensemble control problem and demonstrate a multidimensional pseudospectral method with several challenging examples of both closed and open quantum systems from nuclear magnetic resonance spectroscopy in liquid. We give particular attention to the ability to derive experimentally viable pulses of minimum energy or duration.
In this paper, we present a unified computational method based on pseudospectral approximations for the design of optimal pulse sequences in open quantum systems. The proposed method transforms the problem of optimal pulse design, which is formulated as a continuous-time optimal control problem, to a finite-dimensional constrained nonlinear programming problem. This resulting optimization problem can then be solved using existing numerical optimization suites. We apply the Legendre pseudospectral method to a series of optimal control problems on open quantum systems that arise in nuclear magnetic resonance spectroscopy in liquids. These problems have been well studied in previous literature and analytical optimal controls have been found. We find an excellent agreement between the maximum transfer efficiency produced by our computational method and the analytical expressions. Moreover, our method permits us to extend the analysis and address practical concerns, including smoothing discontinuous controls as well as deriving minimum-energy and time-optimal controls. The method is not restricted to the systems studied in this article and is applicable to optimal manipulation of both closed and open quantum systems.
Abstract. The robust manipulation of ensembles of quantum systems exhibiting variations or uncertainties in the system parameters and dynamics has been a long-standing problem in the field of quantum control. Existing methods for addressing quantum ensemble control primarily rely on the use of state-space models that describe the time evolution of quantum states. In this paper, we introduce a distinctive quantum control paradigm by mapping the quantum ensemble control problem to a dual problem defined on a coordinate system established by a moment transform. This transformation introduces a new type of quantization in quantum systems, enabling tractable systems-theoretic analysis and effective optimal control design, which are typically opaque. Subsequently, we develop an iterative computational algorithm to solve the transformed optimal moment control problems. We conduct a convergence analysis for the proposed algorithm and demonstrate its applicability and effectiveness on various challenging pulse design problems in quantum control.
Inhomogeneity, in its many forms, appears frequently in practical physical systems. Readily apparent in quantum systems, inhomogeneity is caused by hardware imperfections, measurement inaccuracies, and environmental variations, and subsequently limits the performance and efficiency achievable in current experiments. In this paper, we provide a systematic methodology to mathematically characterize and optimally manipulate inhomogeneous ensembles with concepts taken from ensemble control. In particular, we develop a computational method to solve practical quantum pulse design problems cast as optimal ensemble control problems, based on multidimensional pseudospectral approximations. We motivate the utility of this method by designing pulses for both standard and novel applications. We also show the convergence of the pseudospectral method for optimal ensemble control. The concepts developed here are applicable beyond quantum control, such as to neuron systems, and furthermore to systems with by parameter uncertainty, which pervade all areas of science and engineering.
Inhomogeneity, in its many forms, appears frequently in practical physical systems. Readily apparent in quantum systems, inhomogeneity is caused by hardware imperfections, measurement inaccuracies, and environmental variations, and subsequently limits the performance and efficiency achievable in current experiments. In this paper, we provide a systematic methodology to mathematically characterize and optimally manipulate inhomogeneous ensembles with concepts taken from ensemble control. In particular, we develop a computational method to solve practical quantum pulse design problems cast as optimal ensemble control problems, based on multidimensional pseudospectral approximations. We motivate the utility of this method by designing pulses for both standard and novel applications. We also show the convergence of the pseudospectral method for optimal ensemble control. The concepts developed here are applicable beyond quantum control, such as to neuron systems, and furthermore to systems with by parameter uncertainty, which pervade all areas of science and engineering.
The control of matter and energy at a fundamental level will be a cornerstone of new technologies for years to come. This idea is exemplified in a distilled form by controlling the dynamics of quantum mechanical systems via a time-dependent potential. The contributions detailed within this work focus on the computational aspects of formulating and solving quantum control problems efficiently. The accurate numerical computation of optimal controls of infinite dimensional quantum control problems is a very difficult task that requires to take into account the features of the original infinite dimensional problem. An important issue is the choice of the functional space where the minimization process is defined. A systematic comparison of L2 versus H1 based minimization shows that the choice of the appropriate functional space matters and has many consequences in the implementation of some optimization techniques. A matrix-free cascadic BFGS algorithm is introduced in the L 2 and H1 settings and it is demonstrated that the choice of H1 over L2 results in a substantial performance and robustness increase. A comparison between optimal control resulting from function space minimization and the control obtained by minimization over Chebyshev and POD basis function coefficients is presented. A theoretical and computational framework is presented to obtain accurate controls for fast quantum state transitions that are needed in a host of applications such as nano electronic devices and quantum computing. This method is based on a reduced Hessian Krylov-Newton scheme applied to a norm-preserving discrete model of a dipole quantum control problem. The use of second-order numerical methods for solving the control problem is justified proving existence of optimal solutions and analyzing first- and second-order optimality conditions. Criteria for the discretization of the non-convex optimization problem and for the formulation of the Hessian are given to ensure accurate gradients and a symmetric Hessian. Robustness of the Newton approach is obtained using a globalization strategy with a robust linesearch procedure. Results of numerical experiments demonstrate that the Newton approach presented in this dissertation is able to provide fast and accurate controls for high-energy state transitions. Control of bound-to-bound and bound-to-continuum transitions in open quantum systems and vector field control of two-dimensional systems is presented. An efficient space-time spectral discretization of the time-dependent Schrodinger equation and preconditioning strategy for a fast approximate solution with Krylov methods is outlined.