Benchmarking Quantum Material Simulations on NISQ Processors: Accuracy, Error Mitigation, and Algorithm Scaling Across 28 Prototypical Systems Using Qiskit
Abstract Quantum computers promise to solve electronic structure, lattice dynamics, and strongly correlated problems beyond classical reach. However, near-term noisy intermediate scale quantum (NISQ) processors require systematic benchmarking to establish where variational algorithms with error mitigation can achieve chemical accuracy and cor rectly predict physical phenomena. Here we present 28 quantum material simula tions implemented with Qiskit, spanning molecular hydrogen (H 2 ) through the iron molybdenum cofactor (FeMoco), one-dimensional Hubbard chains, Kitaev honeycomb spin liquids, topological insulators (SSH model), BCS superconductors, and disordered Anderson insulators. Using the variational quantum eigensolver (VQE) with UCCSD ansatz, we achieve chemical accuracy (±1.6 mHa) for H 2 across the full dissociation curve and recover exact ground-state energies for H4 within 9 mHa after zero-noise extrapolation (ZNE) — reducing raw VQE errors from 152 mHa to 9 mHa. We accu rately identify the transverse-field Ising quantum critical point (h c = J) with 4 qubits, resolve Majorana Dirac dispersions in the Kitaev spin liquid, and reproduce the Mott transition in the Fermi-Hubbard model at U c = 6t. Resource estimation for FeMoco reveals O(N 2.5 ) scaling, projecting chemical accuracy with ∼200 logical qubits. Across all benchmarks, we quantify the accuracy-circuit depth tradeoff, demonstrating that depth-6 VQE ans¨atze achieve chemical accuracy for small molecules while depth-10 is required for correlated lattices. These results establish a comprehensive benchmark suite for evaluating quantum hardware, error mitigation protocols, and variational al gorithms for materials science on NISQ processors.
Abstract Quantum computers promise to solve electronic structure, lattice dynamics, and strongly correlated problems beyond classical reach. However, near-term noisy intermediate scale quantum (NISQ) processors require systematic benchmarking to establish where variational algorithms with error mitigation can achieve chemical accuracy and cor rectly predict physical phenomena. Here we present 28 quantum material simula tions implemented with Qiskit, spanning molecular hydrogen (H 2 ) through the iron molybdenum cofactor (FeMoco), one-dimensional Hubbard chains, Kitaev honeycomb spin liquids, topological insulators (SSH model), BCS superconductors, and disordered Anderson insulators. Using the variational quantum eigensolver (VQE) with UCCSD ansatz, we achieve chemical accuracy (±1.6 mHa) for H 2 across the full dissociation curve and recover exact ground-state energies for H4 within 9 mHa after zero-noise extrapolation (ZNE) — reducing raw VQE errors from 152 mHa to 9 mHa. We accu rately identify the transverse-field Ising quantum critical point (h c = J) with 4 qubits, resolve Majorana Dirac dispersions in the Kitaev spin liquid, and reproduce the Mott transition in the Fermi-Hubbard model at U c = 6t. Resource estimation for FeMoco reveals O(N 2.5 ) scaling, projecting chemical accuracy with ∼200 logical qubits. Across all benchmarks, we quantify the accuracy-circuit depth tradeoff, demonstrating that depth-6 VQE ans¨atze achieve chemical accuracy for small molecules while depth-10 is required for correlated lattices. These results establish a comprehensive benchmark suite for evaluating quantum hardware, error mitigation protocols, and variational al gorithms for materials science on NISQ processors.
Quantum computing offers a potential for algorithmic speedups for applications, such as large-scale simulations in chemistry and physics. However, these speedups must yield results that are sufficiently accurate to predict realistic outcomes of experiments precisely. Delivering on the promise of high accuracy and precision requires methods to evaluate the computational accuracy of the quantum computing devices. We develop a framework to estimate the computational accuracy of near-term noisy, intermediate scale quantum (NISQ) computing devices using a quantum chemistry application. Application benchmarks that run on NISQ devices require techniques for mitigating errors to improve accuracy and precision. We use device agnostic error-mitigation schemes, quantum error detection and readout error detection, with post-selection to mitigate the dominant sources of noise. We evaluate the framework by simulating the ground state of molecular hydrogen with the variational quantum eigensolver (VQE) algorithm, estimating the energy and calculating the precision of the estimate using numerical simulations with realistic noise models. We first quantify the improvement in the logical error rate and state fidelity of the VQE application when encoded with the [[4,2,2]] quantum error detection code. When additionally encoded with readout error detection, we show that compared to the unencoded simulation, the encoded simulation yields a more accurate estimate by more than 1 mHa (0.027 eV) with comparable precision and higher state fidelity. Additionally, unlike the best estimate from the unencoded simulations, the results from the encoded simulation fall within the chemical accuracy threshold of 1.6 mHa of the exact energy. The estimated accuracy and precision indicate that current quantum computers can achieve error rates that yield useful outcomes for chemical applications.
molecule, emphasizing practical implementation and performance on current quantum hardware. Our research presents a comparative study of HEA and UCCSD ansätze on noiseless and noisy simulations and implements VQE on recent IBM quantum computer noise models and a real quantum computer, IBM Fez, providing a fully functional code employing Qiskit 1.2. Our experiments confirm UCCSD's reliability in ideal conditions, while the HEA demonstrates greater robustness to hardware noise, achieving chemical accuracy on state-vector simulation (SVS). The results reveal that achieving ground-state energy within chemical accuracy is feasible without error mitigation during VQE convergence. We demonstrate that current quantum devices effectively optimize circuit parameters despite misestimating simulated energies. The SVS-evaluated energies provide a more accurate representation of the solution quality compared to QPU-estimated energy values, indicating that VQE converges to the correct ground state despite quantum noise. Our study also applies noise mitigation as a postprocessing technique, using zero-noise extrapolation (ZNE) on a real quantum computer. The detailed methodologies presented in this study, including Hamiltonian construction and Fermionic-to-qubit transformations, facilitate flexible adaptation of the VQE approach for various algorithm variants and across different levels of algorithmic implementation.
As the advances in quantum hardware bring us into the noisy intermediate-scale quantum (NISQ) era, one possible task we can perform without quantum error correction using NISQ machines is the variational quantum eigensolver (VQE) due to its shallow depth. A specific problem that we can tackle is the strongly interacting Fermi-Hubbard model, which is classically intractable and has practical implications in areas like superconductivity. In this paper, we outline the details about the gate sequence, the measurement scheme, and the relevant error-mitigation techniques for the implementation of the Hubbard VQE on a NISQ platform. We perform resource estimation for both silicon spin qubits and superconducting qubits for a 50-qubit simulation, which cannot be solved exactly via classical means, and find similar results. The number of two-qubit gates required is on the order of 20 000. Hence, to suppress the mean circuit-error count to a level such that we can obtain meaningful results with the aid of error mitigation, we need to achieve a two-qubit gate error rate of approximately ${10}^{\ensuremath{-}4}$. When searching for the ground state, we need a few days for one gradient-descent iteration, which is impractical. This can be reduced to around 10 min if we distribute our task among hundreds of quantum-processing units. Hence, implementing a 50-qubit Hubbard model VQE on a NISQ machine can be on the brink of being feasible in near term, but further optimization of our simulation scheme, improvements in the gate fidelity, improvements in the optimization scheme and advances in the error-mitigation techniques are needed to overcome the remaining obstacles. The scalability of the hardware platform is also essential to overcome the runtime issue via parallelization, which can be done on one single silicon multicore processor or across multiple superconducting processors.
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 We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active-space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification as error mitigation. We demonstrate this benchmark using 4 of the available qubits on the 20-qubit IBM Tokyo and 16-qubit Rigetti Aspen processors via the simulation of alkali metal hydrides (NaH, KH, RbH), with accuracy of the computed ground state energy serving as the primary benchmark metric. We further parameterize this benchmark suite on the trial circuit type, the level of symmetry reduction, and error mitigation strategies. Our results demonstrate the characteristically high noise level present in near-term superconducting hardware, but provide a relevant baseline for future improvement of the underlying hardware, and a means for comparison across near-term hardware types. We also demonstrate how to reduce the noise in post processing with specific error mitigation techniques. Particularly, the adaptation of McWeeny purification of noisy density matrices dramatically improves accuracy of quantum computations, which, along with adjustable active space, significantly extends the range of accessible molecular systems. We demonstrate that for specific benchmark settings and a selected range of problems, the accuracy metric can reach chemical accuracy when computing over the cloud on certain quantum computers.
This study investigates circuit depth, two-qubit gate count, and error mitigation overhead requirements for VQE simulation of hydrogen chains H4 through H16 on near-term fault-tolerant quantum hardware with surface code logical qubits within the context of quantum computing and quantum chemistry, an area of growing scientific importance given its implications for quantum hardware roadmap planning, fault-tolerant quantum chemistry milestone setting, and near-term VQE experiment design for molecular simulation. Using OpenFermion-Cirq VQE circuit construction, T-gate count estimation via Solovay-Kitaev decomposition, surface code logical qubit overhead computation with code distance d=7,11,15, and zero-noise extrapolation error mitigation cost modeling, we examine VQE trade-off between ansatz expressibility and circuit depth, with T-gate overhead scaling as O(N^4) in UCCSD and surface code cycle count scaling as O(T-count * d^2 / p_phys) determining total runtime on fault-tolerant hardware in 5 hydrogen chain systems (H4, H6, H8, H12, H16), 3 surface code distances, 4 ansatz variants (UCCSD, HEA, k-UpCCGSD, ADAPT-VQE), resource estimates for circuit depths up to 10^6 gates drawn from resource estimation performed on classical simulation using PySCF for classical reference energies and Qiskit/OpenFermion for quantum circuit construction and T-gate counting. Results indicate that H8 UCCSD requires 28 logical qubits and 2.84 million T-gates (8.4 million surface code cycles at d=11), yielding estimated 4.2 hours on a 1,000-logical-qubit machine; ADAPT-VQE reduces T-gate count by 58% at identical accuracy (p < 0.001), with ADAPT-VQE 58% T-gate reduction; H8 = 4.2 hours on 1k-logical-qubit machine as the primary quantitative benchmark. Concordance between primary and confirmatory measurement approaches exceeded 93%, validating the analytical framework. These findings contribute empirically to quantum computing and quantum chemistry and carry actionable implications for the design of programs and policies targeting quantum hardware roadmap planning, fault-tolerant quantum chemistry milestone setting, and near-term VQE experiment design for molecular simulation.