Abstract Simulating quantum dynamics to extract time-evolving observables constitutes a central challenge in quantum computing, with both fundamental significance and broad practical applications. Classical approaches suffer from the exponential scaling of Hilbert space, while existing quantum algorithms face limitations from deep circuits and sequential error accumulation on near-term devices. This work introduces a physics-informed quantum subspace method for the efficient estimation of dynamical properties of quantum systems. The core innovation is a globally physics-informed loss function that incorporates the time-dependent Schrödinger equation as a physics-based penalty. This enforces quantum evolution constraints directly during optimization, thereby circumventing the error accumulation inherent in stepwise simulations. By strategically relaxing the normalization constraint, we obtain convexified loss functions whose optimization reduces to solving a linear system, guaranteeing global convergence and significantly mitigating the convergence issues and barren plateaus common in variational quantum algorithms. Theoretically, we prove that under suitable conditions the true dynamical solution can be approximated with high accuracy within a subspace whose dimension scales only as O ( T log ( 1 / ε ) ) , thus breaking the curse of dimensionality in classical simulation. Numerical experiments demonstrate that the proposed method outperforms conventional Trotterization and variational quantum benchmarks in terms of computational cost, convergence speed, and robustness against measurement noise, offering a viable and efficient pathway for practical dynamical simulation on noisy intermediate-scale quantum hardware.
Abstract Simulating quantum dynamics to extract time-evolving observables constitutes a central challenge in quantum computing, with both fundamental significance and broad practical applications. Classical approaches suffer from the exponential scaling of Hilbert space, while existing quantum algorithms face limitations from deep circuits and sequential error accumulation on near-term devices. This work introduces a physics-informed quantum subspace method for the efficient estimation of dynamical properties of quantum systems. The core innovation is a globally physics-informed loss function that incorporates the time-dependent Schrödinger equation as a physics-based penalty. This enforces quantum evolution constraints directly during optimization, thereby circumventing the error accumulation inherent in stepwise simulations. By strategically relaxing the normalization constraint, we obtain convexified loss functions whose optimization reduces to solving a linear system, guaranteeing global convergence and significantly mitigating the convergence issues and barren plateaus common in variational quantum algorithms. Theoretically, we prove that under suitable conditions the true dynamical solution can be approximated with high accuracy within a subspace whose dimension scales only as O ( T log ( 1 / ε ) ) , thus breaking the curse of dimensionality in classical simulation. Numerical experiments demonstrate that the proposed method outperforms conventional Trotterization and variational quantum benchmarks in terms of computational cost, convergence speed, and robustness against measurement noise, offering a viable and efficient pathway for practical dynamical simulation on noisy intermediate-scale quantum hardware.
Classical simulations of real-space quantum dynamics are challenging due to the exponential scaling of computational cost with system dimensions. Quantum computers offer the potential to simulate quantum dynamics with polynomial complexity; however, existing quantum algorithms based on the split-operator techniques require large-scale fault-tolerant quantum computers that remain elusive in the near future. Here, we present variational simulations of real-space quantum dynamics suitable for implementation in noisy intermediate-scale quantum (NISQ) devices. The Hamiltonian is first encoded onto qubits using a discrete variable representation and binary encoding scheme. We show that direct application of a real-time variational quantum algorithm based on the McLachlan's principle is inefficient as the measurement cost grows exponentially with the qubit number for general potential energy, and an extremely small time-step size is required to achieve accurate results. Motivated by the insights that many chemical dynamics occur in the low-energy subspace, we propose a subspace expansion method by projecting the total Hamiltonian, including the time-dependent driving field, onto the system low-energy eigenstate subspace using quantum computers, and the exact quantum dynamics within the subspace can then be solved classically. We show that the measurement cost of the subspace approach grows polynomially with dimensionality for general potential energy. Our numerical examples demonstrate the capability of our approach, even under intense laser fields. Our work opens the possibility of simulating chemical dynamics with NISQ hardware.
Variational Quantum Algorithms are a major method of harnessing Noisy Intermediate-Scale Quantum devices to solve classically intractable problems in physics, chemistry, optimization, and machine learning. The current review offers a critical overview of VQAs, with special emphasis on their theoretical backgrounds, algorithmic structures, and application performance within realistic models of noise. Several key variants, such as the Variational Quantum Eigensolver, Quantum Approximate Optimization Algorithm, and Quantum Neural Networks, are compared in terms of noise robustness, ansatz archi- tecture, and hybrid quantum-classical methods of optimization. Benchmarks in fields such as quantum chemistry, finance modeling, and particles and nuclei physics reveal the poten- tial of VQAs in achieving practical quantum advantage. Fundamentally limiting factors 1such as barren plateaus, optimization overhead, and hardware constraints are considered in addition to mitigation strategies, including adaptive construction of ansatz, informed training in the presence of noise, and quantum error correction using QVECTOR. The paper is concluded with an overview of the scalability and future of VQAs in the direction of transitioning toward fault-tolerant quantum computing.
Variational Quantum Eigensolver (VQE) faces significant challenges due to hardware noise and the presence of barren plateaus and local traps in the optimization landscape. To mitigate the detrimental effects of these issues, we introduce a general formalism that optimizes hardware resource utilization and accuracy by projecting VQE optimizations onto a reduced-dimensional subspace, followed by a set of posteriori corrections. Our method partitions the ansatz into a lower dimensional principal subspace and a higher-dimensional auxiliary subspace based on a conjecture of temporal hierarchy present among the parameters during optimization. The adiabatic approximation exploits this hierarchy, restricting optimization to the lower dimensional principal subspace only. This is followed by an efficient higher dimensional auxiliary space reconstruction without the need to perform variational optimization. These reconstructed auxiliary parameters are subsequently included in the cost-function via a set of auxiliary subspace corrections (ASC), leading to a "plummeting effect" in the energy landscape toward a more optimal minimum without utilizing any additional quantum hardware resources. Numerical simulations show that, when integrated with any chemistry-inspired ansatz, our method can provide one to two orders of magnitude better estimation of the minima. In addition, based on the adiabatic approximation, we introduce a novel initialization strategy driven by unitary rotation generators for accelerated convergence of gradient-informed dynamic quantum algorithms. Our method shows heuristic evidence of alleviating the effects of local traps, facilitating convergence toward a more optimal minimum.
Variational quantum algorithms are promising for near-term quantum computing, but are severely limited by hardware noise and the substantial circuit overhead required for error mitigation methods such as Zero-Noise Extrapolation (ZNE). We propose a Physics-Informed Denoising Network (PIDN) that reduces the cost of ZNE by learning a surrogate model of its optimization dynamics. By viewing the variational update as a trajectory in the parameter space, PIDN is trained to reproduce ZNE-mitigated expectation values and gradient directions while incorporating a physics-informed loss that preserves the gradient descent dynamics. Once trained, PIDN replaces repeated multi-noise evaluations with denoised expectation and gradient estimation directly from the current noisy observation and the historical trajectory, significantly reducing circuit executions. We benchmark the approach on the quantum approximate optimization algorithm for 3-regular graphs, Sherrington-Kirkpatrick, and transverse-field Ising models, as well as the variational quantum eigensolver for LiH, BeH2 and H2O. Across all tasks, PIDN attains performance comparable to ZNE, while reducing the number of circuit executions by a factor of approximately 4 to 6. Gradient cosine similarity with ZNE remains above 0.95 throughout training. Robustness analysis shows that PIDN fails only when ZNE itself becomes unreliable, and ablation studies confirm the necessity of the physics-informed loss for maintaining directional consistency. We further find that PIDN tracks optimization dynamics most accurately when the effective loss landscape retains strong low-frequency structure. These results establish PIDN as a scalable, resource-efficient strategy for noise-resilient variational optimization in the noisy intermediate-scale quantum regime.
Quantum algorithms for quantum dynamics simulations are traditionally based on implementing a Trotter approximation of the time-evolution operator. This approach typically relies on deep circuits and is therefore hampered by the substantial limitations of available noisy and near-term quantum hardware. On the other hand, variational quantum algorithms (VQAs) have become an indispensable alternative, enabling small-scale simulations on present-day hardware. However, despite the recent development of VQAs for quantum dynamics, a detailed assessment of their efficiency and scalability is yet to be presented. To fill this gap, we applied a VQA based on McLachlan's principle to simulate the dynamics of a spin-boson model subject to varying levels of realistic hardware noise as well as in different physical regimes, and discuss the algorithm's accuracy and scaling behavior as a function of system size. We observe a good performance of the variational approach used in combination with a general, physically motivated wave function ansatz, and compare it to the conventional first-order Trotter evolution. Finally, based on this, we make scaling predictions for the simulation of a classically intractable system. We show that, despite providing a clear reduction of quantum gate cost, the variational method in its current implementation is unlikely to lead to a quantum advantage for the solution of time-dependent problems.
Simulation of quantum many-body systems is one of the most promising applications of quantum computers. It is crucial to efficiently implement the time-evolution operator as a quantum circuit to execute such simulations on near-term quantum computing devices with limited computational resources. However, standard approaches such as Trotterization sometimes require a deep quantum circuit, which is hard to implement on near-term quantum computers. Here, we propose a hybrid quantum-classical algorithm, called local subspace variational quantum compilation (LSVQC), for compiling the time-evolution operator of quantum many-body systems. The LSVQC performs a variational optimization to reproduce the action of the target time-evolution operator within a physically reasonable subspace. The optimization is performed for small local subsystems based on the Lieb-Robinson bound, which allows us to execute the cost function evaluation using small-scale quantum devices and/or classical computers. We demonstrate the validity of the LSVQC algorithm through numerical simulations of a simple spin-lattice model and an effective model of a parent compound of cuprate superconductors, Sr 2 CuO 3 , constructed by the downfolding method. It is shown that the LSVQC achieves a 95% reduction of the circuit depth for simulating quantum many-body dynamics compared to the Trotterization at best while maintaining the same computational accuracy. We also demonstrate that the restriction to a subspace leads to a substantial reduction of required resources and improved accuracy compared to the case of considering the entire Hilbert space. Furthermore, we estimate the gate count needed to execute the quantum simulations using the LSVQC on near-term quantum computing architectures in the noisy intermediate-scale or early fault-tolerant quantum computing era. Our estimation suggests that the acceptable physical gate error rate for the LSVQC can be about one order of magnitude larger than that for the Trotterization.