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The Journal of Chemical Physics

A propagation toolkit to design quantum controls

Frank L. Yip, David A. Mazziotti, HERSCHEL A. RABITZ

Published Apr 23, 2003• 36 citations
Publisher

Abstract

A toolkit of time-propagation operators, to be stored and recalled as needed, is incorporated into the algorithms for the optimal control of quantum systems. Typically, the control field ε(t) revisits the same values many times during the full time evolution. This repetition may be utilized to enhance efficiency through a convenient toolkit of propagators where the propagators are computed and stored only at a small number of discrete electric-field values in the dynamic range εmin⩽ε(t)⩽εmax. At each time step of the controlled evolution a specific member of the pre-calculated toolkit is selected as dictated by the local control field value. The toolkit can reduce the cost of control field design by a factor scaling as ∼N for quantum systems described in a basis set of N states. Optimal control with the toolkit is demonstrated for systems up to dimension N=30.

DOI
10.1063/1.1564815

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A toolkit of time-propagation operators, to be stored and recalled as needed, is incorporated into the algorithms for the optimal control of quantum systems. Typically, the control field ε(t) revisits the same values many times during the full time evolution. This repetition may be utilized to enhance efficiency through a convenient toolkit of propagators where the propagators are computed and stored only at a small number of discrete electric-field values in the dynamic range εmin⩽ε(t)⩽εmax. At each time step of the controlled evolution a specific member of the pre-calculated toolkit is selected as dictated by the local control field value. The toolkit can reduce the cost of control field design by a factor scaling as ∼N for quantum systems described in a basis set of N states. Optimal control with the toolkit is demonstrated for systems up to dimension N=30.
Numerical propagation of the Schrödinger equation is the bottleneck in many quantum optimal control computations. For a quantum system of N states with an electric-field-dipole interaction, the use of a propagation toolkit introduced in a prior work yields an O(N) reduction in floating-point operations per wave function propagation. A concatenation scheme for the toolkit method is introduced, and a scaling analysis shows a significant additional reduction in computational cost. The method exploits the fact that the same sequences of discretized control field values are often repeated many times in a control simulation. The concatenated toolkit is benchmarked against the standard toolkit in a numerical simulation.
Optimal control theory provides a general means for designing controls to manipulate quantum phenomena. Traditional implementation requires solving coupled nonlinear equations to obtain the optimal control solution, whereas this work introduces a combinatorial quantum control (CQC) algorithm to avoid this complexity. The CQC technique uses a predetermined toolkit of small time step propagators in conjunction with combinatorial optimization to identify a proper sequence for the toolkit members. Results indicate that the CQC technique exhibits invariance of search effort to the number of system states and very favorable scaling upon comparison to a standard gradient algorithm, taking into consideration that CQC is easily parallelizable.
We show that combining ideas from the fields of quantum invariants and optimal control can be used to design optimal quantum control solutions without explicit reference to quantum states. The states are specified only implicitly in terms of operators to which they are eigenstates. The scaling in numerical effort of the resultant approach is not given by the typically exponentially growing effort required for the specification of a time-evolved quantum state, but it is given by the effort required for the specification of a time-evolved operator. For certain Hamiltonians, this effort can be polynomial in the system size. We describe how control problems for state preparation and the realization of propagators can be formulated in this approach, and we provide explicit control solutions for a spin chain with an extended Ising Hamiltonian. The states considered for state-preparation protocols include eigenstates of Hamiltonians with more than pairwise interactions and these Hamiltonians are also used for the definition of target propagators. The cost of describing suitable time-evolving operators grows only quadratically with the system size, allowing us to construct explicit control solutions for up to 50 spins. While subexponential scaling is obtained only in special cases, we provide several examples that demonstrate favorable scaling beyond the extended Ising model. Published by the American Physical Society 2024
In designing quantum control, it is generally required to simulate the controlled system evolution with a classical computer. However, computing the time evolution operator can be quite resource consuming since the total Hamiltonian is often hard to diagonalize. In this paper, we mitigate this issue by substituting the time evolution segments with their Trotter decompositions, which reduces the propagator into a combination of single-qubit operations and fixed-time system evolutions. The resulting procedure can provide substantial speed gain with acceptable costs in the propagator error. As a demonstration, we apply the proposed strategy to improve the efficiency of the gradient ascent pulse engineering algorithm for searching optimal control fields. Furthermore, we show that the higher-order Trotter decompositions can provide efficient Ans\"atze for the variational quantum algorithm, leading to improved performance in solving the ground-state problem. The strategy presented here is also applicable for many other quantum optimization and simulation tasks.
Abstract Quantum optimal control theory is becoming increasingly crucial as quantum devices become more precise, but the need to quickly optimize these systems classically remains a significant bottleneck in their operation. Here we present a new theoretical quantum control framework for much faster optimization than the state of the art by replacing standard time propagation with a product of short-time propagators, each calculated using the Magnus expansion. The derived formulas for exact series terms and their gradients, based on earlier approximate integrals in a simulation setting, allow us to subsume the high cost of calculating commutators and integrals as an initial overhead. This provides an order of magnitude speedup for quantum control optimization.
We discuss the achievability of optimal control of the evolution of an unbounded quantum system by the action of external fields. Previous work has established that the evolution of a quantum system with a nondegenerate discrete and bounded spectrum of states can, in principle, be fully controlled, i.e., that the system wave function can be guided by external fields to approach arbitrarily closely a selected target state wave function. The optimal control of the evolution of a quantum system with a discrete and bounded spectrum of states has also been studied, using a method of analysis that depends on the localized character of bound state wave functions and the fact that the spectrum of states is bounded. In this paper, we examine whether it is possible to control, partially or fully, the evolution of an unbounded quantum system. We show that optimal control of the evolution of an unbounded quantum system is possible, in the sense that it is possible to minimize the difference between the product function formed at time t0 from a localizing function and a continuum wave function and a similarly defined target function at time tf. We have not been able to establish that such optimal control is equivalent to full control, i.e., that the difference between the initial and target functions can be made arbitrarily small, which would require showing that the set of control functions is complete with respect to the function space of the system. Our analysis establishes the existence of external fields that can optimally guide the unbounded system evolution in the absence of other constraints than the Schrödinger equation of motion, but does not provide an algorithm for the construction of such fields. The relationship between optimal control of the evolution of a quantum system and the existence of chaotic dynamics in the continuum domain is briefly discussed. We argue that the optimally controlled system cannot have chaotic dynamics even if the bare system does. As illustrations of the results obtained, we discuss briefly the optimal control of evolution in the subset of discrete states from a spectrum with both discrete and continuum states, the optimal control of evolution in resonant states, and the inversion of the optimally controlled localized product continuum target function to yield the corresponding system wave function.