We present a new open-source Python package, krotov, implementing the quantum optimal control method of that name. It allows to determine time-dependent external fields for a wide range of quantum control problems, including state-to-state transfer, quantum gate implementation and optimization towards an arbitrary perfect entangler. Krotov's method compares to other gradient-based optimization methods such as gradient-ascent and guarantees monotonic convergence for approximately time-continuous control fields. The user-friendly interface allows for combination with other Python packages, and thus high-level customization.
We present a new open-source Python package, krotov, implementing the quantum optimal control method of that name. It allows to determine time-dependent external fields for a wide range of quantum control problems, including state-to-state transfer, quantum gate implementation and optimization towards an arbitrary perfect entangler. Krotov's method compares to other gradient-based optimization methods such as gradient-ascent and guarantees monotonic convergence for approximately time-continuous control fields. The user-friendly interface allows for combination with other Python packages, and thus high-level customization.
Mathematical problems of optimal control of quantum systems attract high interest in connection with both fundamental questions and existing and prospective applications. An important problem is the development of methods for constructing controls for quantum systems. One of the widely used methods is the Krotov method. The article is the first part of the review devoted to mathematical aspects of this method for optimal control of quantum systems. Beyond quantum control this method was suggested in the articles [V.F. Krotov, I.N. Feldman, Eng. Cybern. 1983. Vol. 21, 123], [A.I. Konnov, V.F. Krotov, Automat. Remote Control, 1999], and then adopted to optimal quantum control in papers by V.A. Kazakov, V.F. Krotov, R. Kosloff, C.P. Koch, D.J. Tannor, and others. The review considers this method, including cases with constraints on control spectrum and on states of the quantum system, various ways for choosing the improvement function, in particular, linear or linear-quadratic form, etc. We also discuss GRAPE (GRadient Ascent Pulse Engineering) and CRAB (Chopped Random-Basis) methods, as well as combined methods such as the method suggested by I. Maday and G. Turinici for generalizing the 1st order Krotov method and the Zhu-Rabitz method. Nowadays, various versions of the Krotov method are used as a key tool in optimal quantum control, and the review describes applications of this method to mathematical control problems for molecular dynamics, Bose-Einstein condensate, nuclear-magnetic resonance, quantum gates generation, etc. The first part of the review is devoted to closed quantum systems.
The non-linear optimization method developed by A. Konnov and V. Krotov [Autom. Remote Cont. (Engl. Transl.) 60, 1427 (1999)] has been used previously to extend the capabilities of optimal control theory from the linear to the non-linear Schrödinger equation [S. E. Sklarz and D. J. Tannor, Phys. Rev. A 66, 053619 (2002)]. Here we show that based on the Konnov-Krotov method, monotonically convergent algorithms are obtained for a large class of quantum control problems. It includes, in addition to nonlinear equations of motion, control problems that are characterized by non-unitary time evolution, nonlinear dependencies of the Hamiltonian on the control, time-dependent targets, and optimization functionals that depend to higher than second order on the time-evolving states. We furthermore show that the nonlinear (second order) contribution can be estimated either analytically or numerically, yielding readily applicable optimization algorithms. We demonstrate monotonic convergence for an optimization functional that is an eighth-degree polynomial in the states. For the "standard" quantum control problem of a convex final-time functional, linear equations of motion and linear dependency of the Hamiltonian on the field, the second-order contribution is not required for monotonic convergence but can be used to speed up convergence. We demonstrate this by comparing the performance of first- and second-order algorithms for two examples.
One of the most popular methods for solving numerical optimal control problems is the Krotov method, adapted for quantum control by Tannor and coworkers. The Krotov method has the following three appealing properties: (1) monotonic increase of the objective with iteration number, (2) no requirement for a line search, leading to a significant savings over gradient (first-order) methods, and (3) macrosteps at each iteration, resulting in significantly faster growth of the objective at early iterations than in gradient methods where small steps are required. The principal drawback of the Krotov method is slow convergence at later iterations, which is particularly problematic when high fidelity is desired. We show here that, near convergence, the Krotov method degenerates to a first-order gradient method. We then present a variation on the Krotov method that has all the advantages of the original Krotov method but with significantly enhanced convergence (second-order or quasi-Newton) as the optimal solution is approached. We illustrate the method by controlling the three-dimensional dynamics of the valence electron in the Na atom.
Abstract The mathematics of optimal control of quantum systems is of great interest in connection with fundamental problems of physics as well as with existing and prospective applications to quantum technologies. One important problem is the development of methods for constructing controls for quantum systems. One of the commonly used methods is the Krotov method, which was initially proposed outside of quantum control theory in articles by Krotov and Feldman (1978, 1983). This method was used to develop a novel approach to finding optimal controls for quantum systems in [64] (Tannor, Kazakov, and Orlov, 1992), [65] (Somlói, Kazakov, and Tannor, 1993), and in many other works by various scientists. Our survey discusses mathematical aspects of this method for optimal control of closed quantum systems. It outlines various modifications with different forms of the improvement function (for example, linear or linear-quadratic), different constraints on the control spectrum and on the admissible states of the quantum system, different regularisers, and so on. The survey describes applications of the Krotov method to controlling molecular dynamics and Bose–Einstein condensates, and to quantum gate generation. This method is compared with the GRAPE (GRadient Ascent Pulse Engineering) method, the CRAB (Chopped Random-Basis) method, and the Zhu–Rabitz and Maday–Turinici methods. Bibliography: 158 titles.
Quantum computing vendors are beginning to open up application programming interfaces for direct pulse-level quantum control. With this, programmers can begin to describe quantum kernels of execution via sequences of arbitrary pulse shapes. This opens new avenues of research and development with regards to smart quantum compilation routines that enable direct translation of higher-level digital assembly representations to these native pulse instructions. In this work, we present an extension to the XACC system-level quantum-classical software framework that directly enables this compilation lowering phase via user-specified quantum optimal control techniques. This extension enables the translation of digital quantum circuit representations to equivalent pulse sequences that are optimal with respect to the backend system dynamics. Our work is modular and extensible, enabling third party optimal control techniques and strategies in both C++ and Python. We demonstrate this extension with familiar gradient-based methods like gradient ascent pulse engineering (GRAPE), gradient optimization of analytic controls (GOAT), and Krotov's method. Our work serves as a foundational component of future quantum-classical compiler designs that lower high-level programmatic representations to low-level machine instructions.
We develop a framework of "semi-automatic differentiation" that combines existing gradient-based methods of quantum optimal control with automatic differentiation. The approach allows to optimize practically any computable functional and is implemented in two open source Julia packages, GRAPE.jl and Krotov.jl , part of the QuantumControl.jl framework. Our method is based on formally rewriting the optimization functional in terms of propagated states, overlaps with target states, or quantum gates. An analytical application of the chain rule then allows to separate the time propagation and the evaluation of the functional when calculating the gradient. The former can be evaluated with great efficiency via a modified GRAPE scheme. The latter is evaluated with automatic differentiation, but with a profoundly reduced complexity compared to the time propagation. Thus, our approach eliminates the prohibitive memory and runtime overhead normally associated with automatic differentiation and facilitates further advancement in quantum control by enabling the direct optimization of non-analytic functionals for quantum information and quantum metrology, especially in open quantum systems. We illustrate and benchmark the use of semi-automatic differentiation for the optimization of perfectly entangling quantum gates on superconducting qubits coupled via a shared transmission line. This includes the first direct optimization of the non-analytic gate concurrence.