The variational quantum imaginary time evolution (VarQITE) algorithm is a near-term method to prepare the ground state and Gibbs state of Hamiltonians. Finding an appropriate parameterization of the quantum circuit is crucial to the success of VarQITE. This work provides guidance for constructing parameterized quantum circuits according to the locality and symmetries of the Hamiltonian. Our approach can be used to implement the unitary and anti-unitary symmetries of a quantum system, which significantly reduces the depth and degree of freedom of the parameterized quantum circuits. To benchmark the proposed parameterized quantum circuits, we carry out VarQITE experiments on statistical models. Numerical results confirm that the symmetry-enhanced circuits outperform the frequently-used parametrized circuits in the literature.
The variational quantum imaginary time evolution (VarQITE) algorithm is a near-term method to prepare the ground state and Gibbs state of Hamiltonians. Finding an appropriate parameterization of the quantum circuit is crucial to the success of VarQITE. This work provides guidance for constructing parameterized quantum circuits according to the locality and symmetries of the Hamiltonian. Our approach can be used to implement the unitary and anti-unitary symmetries of a quantum system, which significantly reduces the depth and degree of freedom of the parameterized quantum circuits. To benchmark the proposed parameterized quantum circuits, we carry out VarQITE experiments on statistical models. Numerical results confirm that the symmetry-enhanced circuits outperform the frequently-used parametrized circuits in the literature.
Maxwells equations are fundamental to our understanding of electromagnetic fields, but their solution can be computationally demanding, even for high-performance computing clusters. Quantum computers offer a promising alternative for solving these equations, as they can simulate larger and more complex systems more efficiently both in time and resources. In this paper we investigate the potential of using the variational quantum imaginary time evolution (VarQITE) algorithm on near-term quantum hardware to solve for the Maxwells equations. Our objective is to analyze the trade-off between the accuracy of the simulated fields and the depth of the quantum circuit required to implement the VarQITE algorithm. We demonstrate that VarQITE can efficiently approximate the solution of these equations with high accuracy, and show that its performance can be enhanced by optimizing the quantum circuit depth. Our findings suggest that VarQITE on near-term quantum devices could provide a powerful tool for solving PDEs in electromagnetics and other fields.
Preparing ground states of correlated molecules on near-term quantum computers requires algorithms that are both accurate and resource-efficient. We introduce the qubit-adaptive variational quantum imaginary time evolution (QAITE) algorithm, which synthesizes the systematic convergence of imaginary-time evolution with hardware-efficient, adaptive ansatz construction. By integrating the linear-scaling qubit operator pool into the adaptive variational quantum imaginary time evolution framework, QAITE deterministically constructs a compact ansatz without costly classical optimization loops. Numerical simulations for molecular systems (H4, LiH, H2O, BeH2), benchmarked against our own implementations of established adaptive algorithms under identical conditions, show that QAITE achieves chemical accuracy with a 15-45% reduction in CNOT gates compared to the standard adaptive variational quantum imaginary time evolution (AVQITE) method. For hydrogen chains (RHH = 1.5 Å, N = 6-16 qubits), QAITE's circuit complexity grows approximately quadratically and remains the lowest of the four methods at every system size, reaching 31% fewer CNOT gates than AVQITE at 16 qubits─a saving of 1322 gates. This efficiency extends to heterogeneous (LiH)n and (HBe)n chains, where QAITE maintains a CNOT gate ratio below 1 for all sizes studied (e.g., 0.81 for (LiH)2). We further show that the deterministic parameter update is numerically robust: the results are insensitive to the regularization of the quantum geometric tensor over at least 4 orders of magnitude, and chemical accuracy is retained under realistic shot noise applied to both the quantum geometric tensor and the force vector. By outperforming established adaptive algorithms in both absolute gate count and scaling, QAITE establishes a promising, scalable pathway for quantum molecular simulations on noisy intermediate-scale quantum devices.
The matrix product state (MPS) Ansatz offers a promising approach for finding the ground state of molecular Hamiltonians and solving quantum chemistry problems. Building on this concept, the proposed technique of quantum circuit MPS (QCMPS) enables the simulation of chemical systems using a relatively small number of qubits. In this study, we enhance the optimization performance of the QCMPS Ansatz by employing the variational quantum imaginary time evolution (VarQITE) approach. Guided by McLachlan's variational principle, the VarQITE method provides analytical metrics and gradients, resulting in improved convergence efficiency and robustness of the QCMPS. We validate these improvements numerically through simulations of H2, H4, and LiH molecules. In addition, given that VarQITE is applicable to non-Hermitian Hamiltonians, we evaluate its effectiveness in preparing the ground state of transcorrelated Hamiltonians. This approach yields energy estimates comparable to the complete basis set (CBS) limit while using even fewer qubits. In particular, we perform simulations of the beryllium atom and LiH molecule using only three qubits, maintaining high fidelity with the CBS ground state energy of these systems. This qubit reduction is achieved through the combined advantages of both the QCMPS Ansatz and transcorrelation. Our findings demonstrate the potential practicality of this quantum chemistry algorithm on near-term quantum devices.
Abstract An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near‐term quantum computers. It is based on McLachlan's variational principle applied to imaginary time evolution of variational wave functions. The variational parameters evolve deterministically according to equations of motions that minimize the difference to the exact imaginary time evolution, which is quantified by the McLachlan distance. Rather than working with a fixed variational ansatz, where the McLachlan distance is constrained by the quality of the ansatz, the AVQITE method iteratively expands the ansatz along the dynamical path to keep the McLachlan distance below a chosen threshold. This ensures the state is able to follow the quantum imaginary time evolution path in the system Hilbert space rather than in a restricted variational manifold set by a predefined fixed ansatz. AVQITE is used to prepare ground states of H 4 , H 2 O, and BeH 2 molecules, where it yields compact variational ansätze and ground state energies within chemical accuracy. Polynomial scaling of circuit depth with system size is shown through a set of AVQITE calculations of quantum spin models. Finally, quantum Lanczos calculations are demonstrated alongside AVQITE without additional quantum resource costs.
Quantum systems in excited states are attracting significant interest with the advent of noisy intermediate-scale quantum (NISQ) devices. While ground states of small molecular systems are typically explored using hybrid variational algorithms like the variational quantum eigensolver (VQE), the study of excited states has received much less attention, partly due to the absence of efficient algorithms. In this work, we introduce the subspace search quantum imaginary time evolution (SSQITE) method, which calculates excited states using quantum devices by integrating key elements of the subspace search variational quantum eigensolver (SSVQE) and the variational quantum imaginary time evolution (VarQITE) method. The effectiveness of SSQITE is demonstrated through calculations of low-lying excited states of benchmark model systems including H 2 and LiH molecules. A toy Hamiltonian is also employed to demonstrate that the robustness of VarQITE in avoiding local minima extends to its use in excited state algorithms. With this robustness in avoiding local minima, SSQITE shows promise for advancing quantum computations of excited states across a wide range of applications.
Solving combinatorial optimization problems using variational quantum algorithms (VQAs) has emerged as a promising research direction. Since the introduction of the Quantum Approximate Optimization Algorithm (QAOA), numerous variants have been proposed to enhance its performance. QAOA was later extended to the Quantum Alternating Operator Ansatz (QAOA+), which generalizes the initial state, phase-separation operator, and mixer to address constrained problems without relying on the standard Quadratic Unconstrained Binary Optimization (QUBO) formulation. However, QAOA+ often requires additional ancilla qubits and a large number of multi-controlled Toffoli gates to prepare the superposition of feasible states, resulting in deep circuits that are challenging for near-term quantum devices. Furthermore, VQAs are generally hindered by issues such as barren plateaus and suboptimal local minima. Recently, Quantum Imaginary Time Evolution (QITE), a groundstate preparation algorithm, has been explored as an alternative to QAOA and its variants. QITE has demonstrated improved performance in quantum chemistry problems and has been applied to unconstrained combinatorial problems such as MaxCut. In this work, we apply the variational form of QITE (VarQITE) to solve the Multiple Knapsack Problem (MKP), a constrained problem, using a Max-Cut-tailored ansatz. To the best of our knowledge, this is the first attempt to address constrained optimization using VarQITE. We show that VarQITE achieves significantly lower mean optimality gaps compared to QAOA and other conventional methods. Moreover, we demonstrate that scaling the Hamiltonian coefficients can further reduce optimization costs and accelerate convergence.