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The Journal of Chemical Physics

Managing singular behavior in the tracking control of quantum dynamical observables

Wusheng Zhu, Martina Smit, HERSCHEL A. RABITZ

Published Jan 22, 1999• 45 citations
Publisher

Abstract

Singularities can arise in the external field obtained by tracking control of quantum mechanical systems. Whether or not the trajectory is disturbed by the presence of a singular point is shown to mainly depend on the average momentum along the trajectory at the moment of passing the singular point. If the singularity occurs on a turning point, the tracking will be quite unstable since the direction taken by the trajectory is very sensitive to field errors. The theoretical analysis of these situations yields detailed conclusions about the impact of field singularities in quantum tracking control. A rank index is defined to characterize nontrivial singularities, and the rank is shown to play an important role in determining the tracking quality while passing over a singular turning point where the field has a unique solution. A special class of nontrivial singularities is identified by the ability to remove the singularity under a proper limiting process. These insights into the nature and influence of singularities in tracking control of quantum systems are beneficial for developing numerical schemes and for designing controls.

DOI
10.1063/1.477857

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Singularities can arise in the external field obtained by tracking control of quantum mechanical systems. Whether or not the trajectory is disturbed by the presence of a singular point is shown to mainly depend on the average momentum along the trajectory at the moment of passing the singular point. If the singularity occurs on a turning point, the tracking will be quite unstable since the direction taken by the trajectory is very sensitive to field errors. The theoretical analysis of these situations yields detailed conclusions about the impact of field singularities in quantum tracking control. A rank index is defined to characterize nontrivial singularities, and the rank is shown to play an important role in determining the tracking quality while passing over a singular turning point where the field has a unique solution. A special class of nontrivial singularities is identified by the ability to remove the singularity under a proper limiting process. These insights into the nature and influence of singularities in tracking control of quantum systems are beneficial for developing numerical schemes and for designing controls.
Quantum tracking control aims to identify applied fields to steer the expectation values of particular observables along desired paths in time. The associated temporal fields can be identified by inverting the underlying dynamical equations for the observables. However, fields found in this manner are often plagued by undesirable singularities. In this paper we consider a planar molecular rotor and derive singularity-free tracking expressions for the fields that steer the expectation of the orientation of the rotor along the desired trajectories in time. Simulations are presented that utilize two orthogonal control electric fields to drive the orientation of the rotor along a series of designated tracks.
A control strategy for tracking the trajectory of a time-variant objective function in closed quantum systems is proposed in this paper. The Lyapunov stability theorem is used to design the control law. Meanwhile, the issue of singularity is discussed and the problem of large value of control field occurred during the process of tracking are solved by using an adaptive regulation algorithm of objective function. Simulation results demonstrate the effectiveness and feasibility of the method proposed. We also explore the relationship of effect between control parameters and the error of the control system.
Quantum optimal control has enjoyed wide success for a variety of theoretical and experimental objectives. These favorable results have been attributed to advantageous properties of the corresponding control landscapes, which are free from local optima if three conditions are met: (1) the quantum system is controllable, (2) the Jacobian of the map from the control field to the evolution operator is full rank, and (3) the control field is not constrained. This paper explores how gradient searches for globally optimal control fields are affected by deviations from assumption (2). In some quantum control problems, so-called singular critical points, at which the Jacobian is rank deficient, may exist on the landscape. Using optimal control simulations, we show that search failure is only observed when a singular critical point is also a second-order trap, which occurs if the control problem meets additional conditions involving the system Hamiltonian and/or the control objective. All known second-order traps occur at constant control fields, and we also show that they only affect searches that originate very close to them. As a result, even when such traps exist on the control landscape, they are unlikely to affect well-designed gradient optimizations under realistic searching conditions.
Applies the invertibility of a quantum mechanical systems concept to design open loop controls of molecular systems. The inverse quantum-mechanical control of molecules is studied using the equation of motion for the expectation value of an operator. With this method a requisite external field is obtained to exactly track a prescribed molecular objective expectation value as a function of time. Applications to diatomic molecules are formulated. While the method is directly applicable as a test of physical intuition, it can in principle be used to design fields for specific objectives including reactive selectivity. Results are presented for energy tracking in the hydrogen fluoride molecular system. The numerical calculations show that seemingly benign objective tracks may give rise to singularities in the field. However, these singularities do not present problems in the evolution of the dynamical quantities and instead provide useful hints for designing robust fields.>
The wide success of quantum optimal control in experiments and simulations is attributed to the properties of the control landscape, defined by the objective value as a functional of the controls. Prior analysis has shown that on satisfaction of some underlying assumptions, the landscapes are free of suboptimal traps that could halt the search for a global optimum with gradient-based algorithms. However, violation of one particular assumption can give rise to a so-called singular control, possibly bringing about local traps on the corresponding landscapes in some particular situations. This paper theoretically and experimentally demonstrates the existence of singular traps on the landscape in linear spin-1/2 chains with Ising couplings between nearest neighbors and with certain field components set to zero. The results in a two-spin example show how a trap influences the search trajectories passing by it, and how to avoid encountering such traps in practice by choosing sufficiently strong initial control fields. The findings are also discussed in the context of the generally observed success of quantum control.
An adaptive tracking algorithm is developed to achieve quantum system control field designs. The adaptive algorithm has the advantage of operating noniteratively to efficiently find desirable controls, and has the feature of high stability by suppressing the influence of disturbances from tracking singularities. The core of the adaptive tracking control algorithm is a self-learning track switch technique which is triggered by monitoring of the evolving system trajectory. The adaptive tracking algorithm is successfully tested for population transfer.