Abstract Classical optimization is a cornerstone of the success of variational quantum algorithms, which often require determining the derivatives of the cost function relative to variational parameters. The computation of the cost function and its derivatives, coupled with their effective utilization, facilitates faster convergence by enabling smooth navigation through complex landscapes, ensuring the algorithm’s success in addressing challenging variational problems. In this work, we introduce a novel problem-tailored optimization methodology that conceptualizes the parameterized quantum circuit as a weighted sum of distinct unitary operators, enabling the cost function to be expressed as a sum of multiple terms. This representation facilitates the efficient evaluation of nonlocal characteristics of cost functions, as well as their arbitrary derivatives. The optimization protocol then utilizes the nonlocal information on the cost function to facilitate a more efficient navigation process, ultimately enhancing the performance in the pursuit of optimal solutions. We utilize this methodology for two distinct cost functions. The first is the squared residual of the variational state relative to a target state, which is subsequently employed to examine the nonlinear dynamics of fluid configurations governed by the one-dimensional Burgers’ equation. The second cost function is the expectation value of an observable, which is later utilized to approximate the ground state of the nonlinear Schrödinger equation. Our findings reveal substantial enhancements in convergence speed and accuracy relative to traditional optimization methods, even within complex, high-dimensional landscapes. Our work contributes to the advancement of optimization strategies for variational quantum algorithms, establishing a robust framework for addressing a range of computationally intensive problems across numerous applications.
Abstract Classical optimization is a cornerstone of the success of variational quantum algorithms, which often require determining the derivatives of the cost function relative to variational parameters. The computation of the cost function and its derivatives, coupled with their effective utilization, facilitates faster convergence by enabling smooth navigation through complex landscapes, ensuring the algorithm’s success in addressing challenging variational problems. In this work, we introduce a novel problem-tailored optimization methodology that conceptualizes the parameterized quantum circuit as a weighted sum of distinct unitary operators, enabling the cost function to be expressed as a sum of multiple terms. This representation facilitates the efficient evaluation of nonlocal characteristics of cost functions, as well as their arbitrary derivatives. The optimization protocol then utilizes the nonlocal information on the cost function to facilitate a more efficient navigation process, ultimately enhancing the performance in the pursuit of optimal solutions. We utilize this methodology for two distinct cost functions. The first is the squared residual of the variational state relative to a target state, which is subsequently employed to examine the nonlinear dynamics of fluid configurations governed by the one-dimensional Burgers’ equation. The second cost function is the expectation value of an observable, which is later utilized to approximate the ground state of the nonlinear Schrödinger equation. Our findings reveal substantial enhancements in convergence speed and accuracy relative to traditional optimization methods, even within complex, high-dimensional landscapes. Our work contributes to the advancement of optimization strategies for variational quantum algorithms, establishing a robust framework for addressing a range of computationally intensive problems across numerous applications.
Variational quantum algorithms (VQAs) offer a promising path toward using near-term quantum hardware for applications in academic and industrial research. These algorithms aim to find approximate solutions to quantum problems by optimizing a parametrized quantum circuit using a classical optimization algorithm. A successful VQA requires fast and reliable classical optimization algorithms. Understanding and optimizing how off-the-shelf optimization methods perform in this context is important for the future of the field. In this work, we study the performance of four commonly used gradient-free optimization methods [sequential least-squares quadratic programming, constrained optimization by linear approximations, the covariance matrix adaptation evolutionary strategy (CMA-ES), and the simultaneous perturbation stochastic approximation (SPSA)] to find ground-state energies of a range of small chemistry and material science problems. We test a telescoping sampling scheme (where the accuracy of the cost-function estimate provided to the optimizer is increased as the optimization converges) for all methods, demonstrating mixed results across our range of optimizers and problems chosen. We further hyperparameter tune two of the four optimizers (CMA-ES and SPSA) across a large range of models and demonstrate that with appropriate hyperparameter tuning, CMA-ES is competitive with and sometimes outperforms SPSA (which is not observed in the absence of hyperparameter tuning). Finally, we investigate the ability of an optimizer to beat the ``sampling-noise floor'' given by the sampling noise of each cost-function estimate provided to the optimizer. Our results demonstrate the necessity for tailoring and hyperparameter tuning known optimization techniques for inherently noisy variational quantum algorithms and that the variational landscape that one finds in a VQA is highly problem and system dependent. This provides guidance for future implementations of these algorithms in experiments.
Variational quantum algorithms (VQAs) hold significant promise for solving complex optimization problems in quantum computing. However, existing VQA approaches often suffer from premature convergence, struggling to effectively explore the high-dimensional optimization landscape and frequently settling into local minima. This paper introduces a novel strategy, Variational Quantum Evolution (VQE), designed to overcome these limitations. VQE utilizes a quantum-classical hybrid approach, continuously evolving the parameters of a quantum circuit through a simulated stochastic evolutionary process. A quantum process operator is employed to generate a range of quantum states, while a classical feedback loop, informed by the quantum measurements, dynamically adjusts the circuit parameters to promote exploration and escape local optima. The core innovation lies in integrating quantum evolution directly within the variational framework, harnessing quantum superposition and interference to drive a more robust and adaptive optimization trajectory. The proposed method offers a potential pathway to unlocking the full capabilities of VQAs by enabling a more thorough exploration of the solution space. We demonstrate, theoretically, the advantages of this approach and outline the key components required for its implementation.
The exponential runtime of quantum simulators on classical machines, along with long queue times and high costs associated with real quantum devices, presents significant challenges for the efficient optimization of Variational Quantum Algorithms (VQAs) such as the Variational Quantum Eigensolver (VQE), Quantum Approximate Optimization Algorithm (QAOA), and Quantum Neural Networks (QNNs). To address these limitations, we propose a novel approach, DyPP (Dynamic Parameter Prediction), which accelerates the convergence of VQAs by leveraging regular trends in the parameter weights to update parameters efficiently. We introduce two techniques for optimal prediction performance: Naive Prediction (NaP) and Adaptive Prediction (AdaP). Through extensive experimentation and training of multiple QNN models on various datasets, we demonstrate that DyPP achieves a speedup of approximately 2.25×compared to standard training methods, while also providing improved accuracy (up to 2.3% higher) and lower loss (up to 6.1% reduction) with minimal storage and computational overhead. We further evaluate DyPP’s effectiveness in VQE for molecular ground-state energy estimation and in QAOA for graph MaxCut. Our results show that, on average, DyPP leads to a speedup of up to 3.1× for VQE and 2.91× for QAOA compared to traditional optimization, while requiring up to 3.3× fewer shots (i.e., repeated circuit executions). Even in the presence of hardware noise, DyPP outperforms existing optimization techniques, delivering up to 3.33× speedup and requiring 2.5× fewer shots, thereby enhancing the efficiency of VQAs.
Quantum computing has become a potential way to solve complex problems that conventional computers can’t handle, especially those involving strongly correlated quantum systems. Classical simulation of these systems becomes exponentially more challenging as the number of interacting particles rises, resulting in significant computational and memory limitations. As a result, classical computational approaches are unable to handle many significant physical and chemical systems, including molecular structures, biological molecules, and quantum materials. Quantum computers operate using the same quantum mechanical principles as these systems. Consequently, they provide a natural framework for exploring large Hilbert spaces and capturing complex quantum correlations. This thesis begins by discussing the fundamental principles of quantum mechanics that are applicable to computation, such as qubits, superposition, and entanglement. The construction of quantum circuits is discussed after a discussion of basic quantum gates and their matrix representations. These ideas are the foundation of quantum algorithms and offer the essential framework for comprehending the modeling and manipulation of complicated quantum states using quantum hardware. Building on this foundation, the thesis focuses on Variational Quantum Algorithms (VQAs), which offer a feasible hybrid quantum-classical approach to optimizing near-term quantum devices. In VQAs, a parameterized quantum circuit is used to approximate the ground-state energy of the quantum system. A classical optimizer then iteratively updates the variational parameters to minimize a cost function, usually the expectation value of the system’s Hamiltonian. A thorough analysis of the function of gradient-based optimization is conducted, encompassing the parameter-shift rule that is employed to calculate precise energy derivatives. The discussion is expanded to include major applications such as the Quantum Approximate Optimization Algorithm and developing approaches to quantum machine learning, emphasizing the importance of efficient and accurate gradient evaluation. A major challenge in the real-world application of VQAs is the high resource cost of gradient estimation using conventional direct measurement techniques. These techniques require repeated projective measurements and several executions of parameter-shifted quantum circuits, which lead to significant measurement overhead and deeper circuits. Quantum Non-Demolition Measurement (QNDM) is examined in this thesis as a potential framework for gradient evaluation to get around this limitation. Based on recent theoretical advances, QNDM introduces an ancillary detector qubit that coherently stores gradient information within its phase. Derivatives can then be estimated indirectly through detector measurements. This allows gradient information to be extracted without destroying the quantum state and with a greatly reduced number of measurements. The efficiency of QNDM is evaluated by extending the study to systems with bigger Hamiltonians and greater molecular complexity, as well as by comparing it in detail with direct measurement techniques utilizing benchmark molecular systems like LiH, Li2, and H2. Although both methods successfully converge to the ground-state energy, as shown by numerical results, QNDM consistently uses fewer quantum resources in terms of logical gate operations, measurement shots, and circuit executions. Additionally, as system size grows, QNDM’s resource advantage becomes more noticeable, suggesting that it has favorable scalability for bigger molecular systems. This thesis concludes that, while both direct measurement and quantum non-demolition measurement approaches allow for precise variational optimization, QNDM gives a significant decrease in quantum resources. These results establish QNDM as an effective and scalable method for developing quantum simulations of realistic physical and chemical systems and for executing variational quantum algorithms on near-term quantum hardware.
Abstract Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea originated with Adaptive Derivative-Assembled Problem-Tailored variational quantum eigensolver (ADAPT-VQE), an algorithm that iteratively grows the state preparation circuit operator by operator, with each new operator accompanied by a new variational parameter, and where all parameters acquired thus far are optimized in each iteration. In ADAPT-VQE and other adaptive VQAs that followed it, it has been shown that initializing parameters to their optimal values from the previous iteration speeds up convergence and avoids shallow local traps in the parameter landscape. However, no other data from the optimization performed at one iteration is carried over to the next. In this work, we propose an improved quasi-Newton optimization protocol specifically tailored to adaptive VQAs. The distinctive feature in our proposal is that approximate second derivatives of the cost function are recycled across iterations in addition to optimal parameter values. We implement a quasi-Newton optimizer where an approximation to the inverse Hessian matrix is continuously built and grown across the iterations of an adaptive VQA. The resulting algorithm has the flavor of a continuous optimization where the dimension of the search space is augmented when the gradient norm falls below a given threshold. We show that this inter-optimization exchange of second-order information leads the approximate Hessian in the state of the optimizer to be consistently closer to the exact Hessian. As a result, our method achieves a superlinear convergence rate even in situations where the typical implementation of a quasi-Newton optimizer converges only linearly. Our protocol decreases the measurement costs in implementing adaptive VQAs on quantum hardware as well as the runtime of their classical simulation.
We propose a sequential minimal optimization method for quantum-classical hybrid algorithms, which converges faster, robust against statistical error, and hyperparameter-free.Specifically, the optimization problem of the parameterized quantum circuits is divided into solvable subproblems by considering only a subset of the parameters.In fact, if we choose a single parameter, the cost function becomes a simple sine curve with period 2π , and hence we can exactly minimize with respect to the chosen parameter.Furthermore, even in general cases, the cost function is given by a simple sum of trigonometric functions with certain periods and hence can be minimized by using a classical computer.By repeatedly performing this procedure, we can optimize the parameterized quantum circuits so that the cost function becomes as small as possible.We perform numerical simulations and compare the proposed method with existing gradient-free and gradient-based optimization algorithms.We find that the proposed method substantially outperforms the existing optimization algorithms and converges to a solution almost independent of the initial choice of the parameters.This accelerates almost all quantum-classical hybrid algorithms readily and would be a key tool for harnessing near-term quantum devices.