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The Journal of Chemical Physics

A rapid monotonically convergent iteration algorithm for quantum optimal control over the expectation value of a positive definite operator

Wusheng Zhu, HERSCHEL A. RABITZ

Published Jul 8, 1998• 321 citations
Publisher

Abstract

A new iteration method is presented for achieving quantum optimal control over the expectation value of a positive definite operator. Theoretical analysis shows that this new algorithm exhibits quadratic and monotonic convergence. Numerical calculations verify that for this new algorithm, within a few steps, the optimized objective functional comes close to its converged limit.

DOI
10.1063/1.476575

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A new iteration method is presented for achieving quantum optimal control over the expectation value of a positive definite operator. Theoretical analysis shows that this new algorithm exhibits quadratic and monotonic convergence. Numerical calculations verify that for this new algorithm, within a few steps, the optimized objective functional comes close to its converged limit.
A uniform iteration method is presented for achieving quantum optimal control over any real objective with a positive semidefinite Hessian matrix. Theoretical analysis shows that this uniform algorithm exhibits quadratic and monotonic convergence. Numerical calculations verify that for this uniform algorithm, within a few steps, the optimized objective functional comes close to its converged limit. For some optimal control purposes, the objective itself is not required to be directly a physical observable, but it is only necessary that the objective have a suitable association with some desired physical observables. As an illustration of the algorithm, the control objective is chosen to achieve maximum population in a target state as well as minimum phase mismatch with the target state.
This paper extends a monotonically convergent algorithm for quantum optimal control to treat systems with dissipation. The algorithm working with the density matrix is proved to exhibit quadratic and monotonic convergence. Several numerical tests are implemented in three-level model systems. The algorithm is exploited to control various targets, including the expectation value of a Hermitian operator, the modulus square of the expectation value of a non-Hermitian operator, and off-diagonal elements of the density matrix.
Iterative methods are generally necessary for solving the design equations to identify optimal quantum controls. Since iteration can be computationally intensive, it is significant to develop good approximate noniterative methods. In this paper we present noniterative techniques for achieving quantum optimal control over the expectation value of positive semidefinite operators. The noniterative methods are characterized by an order index. Zeroth-order methods involving no feedback from the objective are generally found to be inadequate. A proposed first-order noniterative algorithm is expected to often be a good approximation. Numerical tests verify the noniterative capabilities of the algorithm.
The control of quantum dynamics is often concerned with finding time-dependent optimal control fields that can take a system from an initial state to a final state to attain the desired value of an observable. This paper presents a general method for formulating monotonically convergent algorithms to iteratively improve control fields. The formulation is based on a two-point boundary-value quantum control paradigm (TBQCP) expressed as a nonlinear integral equation of the first kind arising from dynamical invariant tracking control. TBQCP is shown to be related to various existing techniques, including local control theory, the Krotov method, and optimal control theory. Several accelerated monotonic convergence schemes for iteratively computing control fields are derived based on TBQCP. Numerical simulations are compared with the Krotov method showing that the new TBQCP schemes are efficient and remain monotonically convergent over a wide range of the iteration step parameters and the control pulse lengths, which is attributable to the trap-free character of the transition probability quantum dynamics control landscape.