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IEEE International Conference on Quantum Control, Computing and Learning (qCCL)

Quantum Coherent Systems for Ground-State Problems

Yunyan Lee, Rebbecca TY Thien, Ian R. Petersen, Daoyi Dong

Published Jun 25, 2025• 0 citations
Publisher

Abstract

This paper offers a perspective on solving groundstate problems in quantum chemistry using a quantum coherent system. Typically, such issues are addressed with Variational Quantum Algorithms (VQAs), which rely on classical optimization to update the parameters iteratively. Using the Quantum Stochastic Differential Equations (QSDEs) framework, we design a quantum system that evolves toward a steady-state solution corresponding to the ground state of the Hamiltonian. Unlike VQAs, this approach eliminates the reliance on classical optimization. Moreover, our method naturally expresses Hamiltonians in terms of annihilation and creation operators, solving the problem directly without requiring a transformation into the Ising model. This approach is further validated in our numerical simulations, which demonstrate the feasibility of the QSDE-based approach, providing a promising solution for ground-state preparation.

DOI
10.1109/qccl65142.2025.11158894

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This paper offers a perspective on solving groundstate problems in quantum chemistry using a quantum coherent system. Typically, such issues are addressed with Variational Quantum Algorithms (VQAs), which rely on classical optimization to update the parameters iteratively. Using the Quantum Stochastic Differential Equations (QSDEs) framework, we design a quantum system that evolves toward a steady-state solution corresponding to the ground state of the Hamiltonian. Unlike VQAs, this approach eliminates the reliance on classical optimization. Moreover, our method naturally expresses Hamiltonians in terms of annihilation and creation operators, solving the problem directly without requiring a transformation into the Ising model. This approach is further validated in our numerical simulations, which demonstrate the feasibility of the QSDE-based approach, providing a promising solution for ground-state preparation.
The variational quantum eigensolver (VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its application to many problems may involve a group of Hamiltonians, e.g., a Hamiltonian of a molecule is a function of the nuclear configurations. In this paper we incorporate derivatives of the Hamiltonian into the VQE and develop some hybrid quantum-classical algorithms, which explore both Hamiltonian and wave-function spaces for solving quantum chemistry problems more efficiently. For geometry optimization, we propose a mutual gradient-descent algorithm that updates the parameters of the Hamiltonian and wave function alternately, which can give a rapid convergence towards equilibrium structures of molecules as demonstrated in numerical simulations. Moreover, to speed up the calculation of the energy potential surface, we establish differential equations that govern how the optimized variational parameters of the wave function change with the intrinsic parameters of the Hamiltonian. Our study suggests a direction for a hybrid quantum-classical algorithm for solving quantum systems more efficiently by considering spaces of both the Hamiltonian and the wave function.
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.
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schrödinger equation applied to these systems. However, solving this equation is computationally expensive, which has led to the development of various mathematical frameworks and computational methods designed to balance the available resources with the desired level of accuracy. In particular, quantum computers have emerged as a promising technology with the potential to address these problems more efficiently in the coming decades, whether through reductions in memory, time, and energy consumption, i. e.\textit{i. e.}i. e., reductions in computational complexity or by enhancing precision. This research field is known as Quantum Simulation. Given the current technological limitations of quantum computers, Variational Quantum Algorithms (VQAs), especially the Variational Quantum Eigensolver (VQE), stand out as a feasible approach to demonstrating advantages over classical methods in the near term. This feasibility arises from their lower demand for quantum gates and the reduced depth of the circuits required for their implementation. In this work, we present the application of quantum mechanics to the study of molecules, provide an introduction to the fundamentals of quantum computing, and explore the integration of these fields by employing the VQE in molecular simulations. Finally, we discuss the spatial and temporal complexity associated with the algorithm, highlighting its implications and challenges.
Variational quantum algorithms (VQAs) are a modern family of quantum algorithms designed to solve optimization problems using a quantum computer. Typically VQAs rely on a feedback loop between the quantum device and a classical optimization algorithm. The appeal of VQAs lies in their versatility, resistance to noise, and ability to demonstrate some results even with circuits of small depth. We primarily focus on the algorithm called variational quantum eigensolver (VQE), which takes a qubit Hamiltonian and returns its approximate ground state. We first present our numerical findings regarding VQE applied to two spin models and a variant of the Hubbard model. Next, we briefly touch the topic of quantum machine learning by developing a quantum classifier to partition quantum data. We further study the phenomenon of vanishing derivatives in VQAs, also known as barren plateaus phenomenon. We derive a new lower bound on variance of the derivatives, which depends on the causal structure of the ansatz circuit and the individual terms entering the Pauli decomposition of the problem Hamiltonian. In the final chapter of the thesis, we present our results on bounding the fidelity of experimentally prepared Clifford states using their parent Hamiltonians.
Variational quantum algorithms (VQAs) are promising methods that leverage noisy quantum computers and classical computing techniques for practical applications. In VQAs, the classical optimizers such as gradient-based optimizers are utilized to adjust the parameters of the quantum circuit so that the objective function is minimized. However, they often suffer from the so-called vanishing gradient or barren plateau issue. On the other hand, the normalized gradient descent (NGD) method, which employs the normalized gradient vector to update the parameters, has been successfully utilized in several optimization problems. Here, we study the performance of the NGD methods in the optimization of VQAs for the first time. Our goal is two-fold. The first is to examine the effectiveness of NGD and its variants for overcoming the vanishing gradient problems. The second is to propose a new NGD that can attain the faster convergence than the ordinary NGD. We performed numerical simulations of these gradient-based optimizers in the context of quantum chemistry where VQAs are used to find the ground state of a given Hamiltonian. The results show the effective convergence property of the NGD methods in VQAs, compared to the relevant optimizers without normalization. Moreover, we make use of some normalized gradient vectors at the past iteration steps to propose the novel historical NGD that has a theoretical guarantee to accelerate the convergence speed, which is observed in the numerical experiments as well.
The ground state properties of quantum many-body systems are a subject of interest across chemistry, materials science, and physics. Thus, algorithms for finding ground states can have broad impacts. Variational quantum algorithms are one class of ground state algorithms that has received significant attention in recent years. These algorithms utilize a hybrid quantum-classical computing framework to prepare ground states on quantum computers. However, this requires solving a classical optimization problem that can become prohibitively expensive in high dimensions. Here, we develop formulations of feedback-based quantum algorithms for ground state preparation that can be used to address this challenge for two broad classes of Hamiltonians: Fermi-Hubbard Hamiltonians, and molecular Hamiltonians represented in second quantization. Feedback-based quantum algorithms are optimization-free; in place of classical optimization, quantum circuit parameters are set according to a deterministic feedback law derived from quantum Lyapunov control principles. This feedback law guarantees a monotonic improvement in solution quality with respect to the depth of the quantum circuit. A variety of numerical illustrations are provided that analyze the convergence and robustness of feedback-based quantum algorithms for these problem classes. Published by the American Physical Society 2024