Abstract Variational quantum imaginary time evolution (VQITE) is a leading technique for ground state preparation on quantum computers. A significant computational challenge of VQITE is the determination of the quantum geometric tensor. We show that requiring the imaginary-time evolution to be correct only when projected onto a chosen set of operators allows to achieve a twofold reduction in circuit depth by bypassing fidelity estimations, and reduces measurement complexity from quadratic to linear in the number of parameters. We demonstrate by a simulation of the transverse-field Ising model that our algorithm achieves a several orders of magnitude improvement in the number of measurements required for the same accuracy.
Abstract Variational quantum imaginary time evolution (VQITE) is a leading technique for ground state preparation on quantum computers. A significant computational challenge of VQITE is the determination of the quantum geometric tensor. We show that requiring the imaginary-time evolution to be correct only when projected onto a chosen set of operators allows to achieve a twofold reduction in circuit depth by bypassing fidelity estimations, and reduces measurement complexity from quadratic to linear in the number of parameters. We demonstrate by a simulation of the transverse-field Ising model that our algorithm achieves a several orders of magnitude improvement in the number of measurements required for the same accuracy.
The imaginary-time evolution of quantum states is integral to various fields, ranging from natural sciences to classical optimization or machine learning. Since simulating quantum imaginary-time evolution generally requires storing an exponentially large wave function, quantum computers are emerging as a promising platform for this task. However, variational approaches, suitable for near-term quantum computers, struggle with a prohibitive number of measurements and impractical runtimes for relevant system sizes. Here, we suggest a stochastic approach to variational quantum imaginary-time evolution, which allows a significant reduction in runtimes. Our approach allows trading off invested resources and accuracy, which makes it also suitable for ground state preparation, where simulating the exact dynamics is not required. We demonstrate the efficiency of our algorithm in simulations and show a hardware experiment performing the imaginary-time evolution of the transverse field Ising model on 27 qubits.
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.
Quantum computing encompasses a variety of computation models, including gate-based (GB), topological, quantum annealing, and measurement-based (MB). MB performs computation through single-qubit measurements on a highly entangled cluster state and is proposed to offer some practical advantages on near-term quantum hardware in terms of circuit depth. In this work, we propose MB-VQITE, which leverages the MB model for solving optimization problems using the variational quantum imaginary time evolution (VQITE) algorithm. We apply MB-VQITE to the molecular docking problem, which is relevant in pharmaceutical research. We perform direct comparisons between the MB and GB computing paradigms on IBM Cleveland quantum hardware and perform optimization procedures on noisy simulators. We find that MB-VQITE outperforms GB-VQITE on current quantum hardware by reducing circuit depth, thus decreasing noise to allow for smoother optimization.
The Schwinger model serves as a benchmark for testing non-perturbative algorithms in quantum chromodynamics (QCD), emphasizing its similarities to QCD in strong coupling regimes, primarily due to the phenomena such as confinement and charge screening. However, classical algorithms encounter challenges when simulating the Schwinger model, such as the "sign problem" and the difficulty in handling large-scale systems. These limitations motivate the exploration of alternative simulation approaches, including quantum computing techniques, to overcome the obstacles. While existing variational quantum algorithms (VQAs) methods for simulating the Schwinger model primarily rely on mathematical gradient-based optimization, which sometimes fail to provide intuitive and physically-guided optimization pathways. In contrast, the Variational Quantum Imaginary Time Evolution (VQITE) method offers a physically-inspired optimization approach. Therefore, we introduce that VQITE holds promise as a potent tool for simulating the Schwinger model. However, the standard VQITE method is not sufficiently stable, as it encounters difficulties with the non-invertible matrix problem. To address this issue, we have proposed a regularized version of the VQITE, which we have named the Regularized-VQITE (rVQITE) method, as it incorporates a truncation-based approach. Through numerical simulations, we demonstrate that our proposed rVQITE approach achieves better performance and exhibits faster convergence compared to other related techniques. We employ the rVQITE method to simulate the phase diagrams of various physical observables in the Schwinger model, and the resulting phase boundaries are in agreement with those obtained from an exact computational approach.
Real- and imaginary-time quantum state evolutions are crucial in physics and chemistry for exploring quantum dynamics, preparing ground states, and computing thermodynamic observables. On near-term devices, variational quantum time evolution is a promising candidate for these tasks, as the required circuit model can be tailored to the available devices' capabilities. Due to the evaluation of the quantum geometric tensor (QGT), however, this approach quickly becomes infeasible for relevant system sizes. Here, we propose a dual formulation for variational time evolution, which replaces the calculation of the QGT by solving a fidelity-based optimization to compute updates to the dynamics in each time step. We demonstrate our algorithm for the time evolution of the Heisenberg Hamiltonian and show that it accurately reproduces the system dynamics at a fraction of the cost of standard variational quantum time evolution algorithms. Published by the American Physical Society 2024
Compact ground-state preparation circuits are essential for early fault-tolerant quantum chemistry. We introduce Variational Imaginary-time Majorana Evolution (VIME), a classical pre-training algorithm that extends operator-projected variational quantum imaginary-time evolution (OVQITE) to molecular electronic structure using a single compiled Majorana-propagation (MP) surrogate graph. We pair VIME with a compressed tiled Unitary Product State (c-tUPS) ansatz that we develop to reduce both classical simulation and quantum state-preparation costs. In the strongly correlated ruthenium complex TLD-1411, active-space calculations requiring up to 52 qubits achieve chemical precision against DMRG reference energies, with energy errors approximately 400× smaller than those from ADAPT-VQE-based variational Majorana-propagation (ADAPT-VMPE). Across the strongly multireference acene series up to heptacene (60 qubits), VIME matches or improves on the MP-reported energy accuracy of the ADAPT-VMPE comparison points with up to 26× fewer CNOTs and 167× lower two-qubit depth. These results establish imaginary-time classical pre-training of compressed variational ansätze as a promising route to resource-efficient molecular ground-state preparation.