Quantum simulation is one of the key applications of quantum computing, which accelerates research and development in the fields such as chemistry and material science. The recent development of noisy intermediate-scale quantum (NISQ) devices urges the exploration of applications without the necessity of quantum error correction. In this paper, we propose an efficient method to simulate quantum dynamics driven by a static Hamiltonian on NISQ devices, named subspace variational quantum simulator (SVQS). SVQS employs the subspace-search variational quantum eigensolver (SSVQE) [Phys. Rev. Res. 1, 033062 (2019)] to find a low-lying eigensubspace and extends it to simulate dynamics within the subspace with lower overhead compared to the existing schemes. We experimentally simulate the time-evolution operator in a low-lying eigensubspace of a hydrogen molecule. We also define the subspace process fidelity as a measure between two quantum processes in a subspace. The subspace time evolution mimicked by SVQS shows the subspace process fidelity of $0.896\text{--}0.989$.
Quantum simulation is one of the key applications of quantum computing, which accelerates research and development in the fields such as chemistry and material science. The recent development of noisy intermediate-scale quantum (NISQ) devices urges the exploration of applications without the necessity of quantum error correction. In this paper, we propose an efficient method to simulate quantum dynamics driven by a static Hamiltonian on NISQ devices, named subspace variational quantum simulator (SVQS). SVQS employs the subspace-search variational quantum eigensolver (SSVQE) [Phys. Rev. Res. 1, 033062 (2019)] to find a low-lying eigensubspace and extends it to simulate dynamics within the subspace with lower overhead compared to the existing schemes. We experimentally simulate the time-evolution operator in a low-lying eigensubspace of a hydrogen molecule. We also define the subspace process fidelity as a measure between two quantum processes in a subspace. The subspace time evolution mimicked by SVQS shows the subspace process fidelity of 0.896–0.989.
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.
Accurate excited state energies are essential for interpreting fluorescence and photochemical processes, yet variational quantum eigensolvers (VQEs) on noisy intermediate-scale quantum (NISQ) hardware have largely been confined to ground states. Subspace-search VQE (SSVQE) offers a NISQ-friendly route to excited states without ancilla-based overlap measurements, however it has lacked an experimental demonstration since it requires the coherent preparation and manipulation of multiple orthogonal basis states under a shared variational unitary. Here we realize SSVQE on a photonic platform by encoding orthogonal qudit states in the orbital angular momentum of single photons and optimizing a shared variational circuit. We estimate excited state energies for a four-dimensional HeH+ molecule and an eight-dimensional Heisenberg chain, thereby demonstrating scalable excited state eigensolving in a high-dimensional Hilbert space. Our results establish photonic qudits as a resource-efficient pathway to excited state quantum simulation.
The development of Fault-Tolerant Quantum Computer (FTQC) gradually raises a possibility to implement the Quantum Phase Estimation (QPE) algorithm. However, QPE works only for normalized systems. This requires the minimum and maximum of eigenvalues of a Hamiltonian. Variational Quantum Eigensolver (VQE) well developed in the Noisy Intermediate Scale Quantum (NISQ) era is necessary for preparing the initial eigenvectors that close to the exact states. In this paper, we propose a method to derive all of the states with high accuracy by using the Variational Quantum State Eigensolver (VQSE) and Subspace-Search VQE (SSVQE) methods. We show that by using the VQSE and the SSVQE prescreening methods, we can derive all of the hydrogen molecules states correctly.
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high accuracy would have a profound impact on material and biochemical science with potential applications e.g., to the development of new drugs. However, considering the variety of quantum hardware architectures, it is still uncertain which hardware concept is most suited to execute the VQE for e.g., the simulation of molecules. Aspects to consider here are the required connectivity of the quantum circuit used, the size and the depth and thus the susceptibility to noise effects. Besides theo-retical considerations, empirical studies using available quantum hardware may help to clarify the question of which hardware technology might be better suited for a certain given application and algorithm. Going one step into this direction, within this work, we present results using the VQE for the simulation of the hydrogen molecule, comparing superconducting and ion trap quantum computers. The experiments are carried out with a standardized setup of ansatz and optimizer, selected to reduce the number of required iterations. The findings are analyzed considering different quantum processor types, calibration data as well as the depth and gate counts of the circuits required for the different hardware concepts after transpilation.
Abstract This practical guide explores several instances and extensions of variational quantum algorithms (VQAs), based on IBM Q learning resources. The exercises were completed by the author on May 9, 2024, using IBM Q cloud resources. This lesson introduces advanced applications of VQAs and demonstrates how different algorithmic designs can be adapted for specific computational tasks. Participants study multiple quantum variational algorithms, including: Variational Quantum Eigensolver (VQE) Subspace-Search VQE (SSVQE) Variational Quantum Deflation (VQD) Quantum Subspace Regression (QSR) These algorithms highlight various design concepts, such as the use of weighted cost functions, penalty terms, resampling strategies, and mitigation of undersampling effects. By exploring these approaches, participants gain insight into customizing variational algorithms for specific problems in quantum chemistry, optimization, and machine learning. The Variational Quantum Eigensolver (VQE) is emphasized as a foundational algorithm that serves as a template for many other variational techniques. Exercises focus on constructing parameterized ansätze, defining appropriate cost functions, and integrating extensions that improve convergence, accuracy, or computational efficiency. Participants are encouraged to experiment with these designs and share results within the quantum computing community. Hands-on exercises in Qiskit provide practical experience in applying these advanced algorithms on noisy intermediate-scale quantum (NISQ) devices, bridging theoretical concepts with real-world quantum computation.
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.