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The Journal of Chemical Physics

Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory

Shaojun Gui, Tak‐San Ho, HERSCHEL A. RABITZ

Published Sep 8, 2025• 1 citation
Publisher

Abstract

We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. To demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.

DOI
10.1063/5.0284150

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We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. To demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.
A method is presented for discrete real-time learning (DRTL) of the evolution of a many-body quantum state in the presence of time-dependent control fields. The DRTL method is based on the recent adoption of the artificial neural network (ANN) ansatz within the framework of the time-dependent variational Monte Carlo method in learning large-scale quantum many-body dynamics. The method leverages accurate short-time quantum-state propagation with the Schr\"odinger equation and the efficient stochastic quantum natural gradient descent algorithm in machine learning. Importantly, the DRTL method is devoid of high numerical costs resulting from the exponentially large many-body Hilbert space by replacing the full state propagation with short-time propagations of a sequence of partial stochastic samples of the ANN state and may be considered as a synergism between the Schr\"odinger equation and the ANN that streamlines the computation of the many-body controlled quantum dynamics. Specifically, this method minimizes the normed distances between the time-dependent variational ANN ansatz and a set of partial quantum states over a sequence of stochastically sampled subspaces that are connected to each other in small discrete time steps. We demonstrate the high accuracy and stability of the DRTL method for the spin excitation dynamics of $4\ifmmode\times\else\texttimes\fi{}4,6\ifmmode\times\else\texttimes\fi{}6, 8\ifmmode\times\else\texttimes\fi{}8$, and $10\ifmmode\times\else\texttimes\fi{}10$ two-dimensional (2D) Heisenberg spin-1/2 lattices driven by time-dependent control fields applied to a corner spin along with strong exchange coupling between the nearest-neighbored spins. It is found that the number of ANN parameters for properly following the dynamically occupied subspaces (i.e., starting from the pure tensor-product spin configuration with all spins down) approximately increases quadratically with the number of spins in the system. Importantly, we show that the DRTL method can accurately and efficiently follow the small, yet importantly, occupied parts of the Hilbert space of the 2D spin square lattices during the interaction with the strong time-dependent control fields over a physically significant time period. This finding provides a basis for future work to perform quantum optimal control simulations of 2D spin lattices and other multiparticle systems.
Strongly correlated quantum many-body states provide invaluable resources for state-of-the-art quantum information science, ranging from quantum simulation to quantum metrology. In this work, we propose a supervised machine learning algorithm for optimal control of quantum many-body atomic states in optical lattices by numerical simulations based on the Bayesian method of Gaussian process regression (GPR). We combine this method with the time evolving block decimation (TEBD) algorithm for the preparation of the Heisenberg antiferromagnetic state in a system of bosonic atoms confined with a one-dimensional optical lattice. The quantum many-body ground state of 80 atoms is efficiently optimized within a few hundred machine learning iterations, reaching a state fidelity above 9696%96. With a multistep learning strategy, we find the machine-learning-based optimal control method is scalable to large systems owing to its transferability. Its robustness against noise is demonstrated by considering imperfections that are typically present in optical lattice experiments. In the application of the GPR method to the preparation of the two-dimensional (2D) antiferromagnetic state, a state fidelity of 9494%94 is reached for a 2D array of $6\ifmmode\times\else\texttimes\fi{}6$ spins through the time dependent variational principle (TDVP) algorithm, confirming the generalizability of our method. We further optimize the Hamiltonian ramping sequence crossing a quantum phase transition of the quantum XXZXXZXXZ spin chain with the exact diagonalization method, from which a control protocol for generating the long-sought atomic Greenberger-Horne-Zeilinger state is obtained. We believe the proposed optimal control method for quantum Hamiltonian ground-state preparation would benefit present ultracold-atom experiments in the study of strongly correlated many-body physics.
In this paper, we present efficient quantum algorithms that are exponentially faster than classical algorithms for solving the quantum optimal control problem. This problem involves finding the control variable that maximizes a physical quantity at time TTT, where the system is governed by a time-dependent Schrödinger equation. This type of control problem also has an intricate relation with machine learning. Our algorithms are based on a time-dependent Hamiltonian simulation method and a fast gradient-estimation algorithm. We also provide a comprehensive error analysis to quantify the total error from various steps, such as the finite-dimensional representation of the control function, the discretization of the Schrödinger equation, the numerical quadrature, and optimization. Our quantum algorithms require fault-tolerant quantum computers.
A common way to manipulate a quantum system, for example spins or artificial atoms, is to use properly tailored control pulses. In order to accomplish quantum information tasks before coherence is lost, it is crucial to implement the control in the shortest possible time. Here we report the near time-optimal preparation of a Bell state with fidelity higher than 9999%99 in an NMR experiment, which is feasible by combining the synergistic capabilities of modeling and experiments operating in tandem. The pulses preparing the Bell state are found by experiments that are recursively assisted with a gradient-based optimization algorithm working with a model. Thus, we exploit the interplay between model-based numerical optimal design and experimental-based learning control. Utilizing the balanced synergism between the dual approaches, as dictated by the case specific capabilities of each approach, should have broad applications for accelerating the search for optimal quantum controls.
This paper considers the optimal control problem for realizing logical gates in a closed quantum system. The quantum state is governed by Schrodinger's equation, which we formulate as a time-dependent Hamiltonian system in terms of the real and imaginary parts of the state vector. The system is discretized with the Stormer-Verlet scheme, which is a symplectic partitioned Runge-Kutta method. Our main theoretical contribution is the derivation of a compatible time-discretization of the adjoint state equation, such that the gradient of the discrete objective function can be calculated exactly, at a computational cost of solving two Schrödinger systems, independently of the number of parameters in the control functions. A parameterization of the control functions based on B-splines with built-in carrier waves is also introduced. The carrier waves are used to specify the frequency spectra of the control functions, while the B-spline functions specify their envelope and phase. This approach allows the number of control parameters to be independent of, and significantly smaller than, the number of time steps for integrating Schrodinger's equation. We consider Hamiltonians that model the dynamics of a superconducting multi-level qudit and present numerical examples of how the proposed technique can be combined with the interior point L-BFGS algorithm from the IPOPT package for realizing quantum gates. In a set of test cases, the proposed algorithm is shown to compare favorably with QuTiP/pulse_optim and Grape-Tensorflow.
Quantum optimal control theory (QOCT) aims at finding an external field that drives a quantum system in such a way that optimally achieves some predefined target. In practice, this normally means optimizing the value of some observable, a so-called merit function. In consequence, a key part of the theory is a set of equations, which provides the gradient of the merit function with respect to parameters that control the shape of the driving field. We show that these equations can be straightforwardly derived using the standard linear response theory, only requiring a minor generalization: the unperturbed Hamiltonian is allowed to be time dependent. As a result, the aforementioned gradients are identified with certain response functions. This identification leads to a natural reformulation of QOCT in terms of the Keldysh contour formalism of the quantum many-body theory. In particular, the gradients of the merit function can be calculated using the diagrammatic technique for nonequilibrium Green's functions, which should be helpful in the application of QOCT to computationally difficult many-electron problems.