Hardware-efficient ans¨atze (HEA) for the variational quantum eigensolver (VQE) suffer barren plateaus (BP), in which gradient variance decays exponentially for molecular Hamiltonians at chemically relevant scales. The present work tests whether wrapping the HEA into forward–inverse layer pairs (“fragmentation”) removes this observed exponential-decay signature over the tested depth range. Under the canonical McClean et al. random-uniform protocol, plain HEA and an architecture-only fragmented variant are compared on H2, LiH, BeH2, stretched N2 in a complete active space [CAS(10,6): 10 electrons in 6 orbitals], and a reduced-active-space [Fe2S2(SH)4]2− model. On the four molecules in the BP regime, plain HEA exhibits the canonical exponential decay with BP exponent α ∈ [0.32, 0.41], whereas the fragmented variant shows no clear exponential trend (|α| ≲ 0.05) and retains gradient variance roughly two to four orders of magnitude above plain HEA at the deepest tested depths. A separate identity-initialized fragmented variant shows a distinct negative-slope profile, reflecting variance growth from a near-identity starting point rather than the canonical BP protocol. Short-descent tests on LiH and N2 show that unconstrained HEA trajectories can leave the target particle-number sector; thus any below-Hartree–Fock (HF) claim requires explicit sector verification. On H2, where no BP is present, plain HEA reaches the full configuration interaction (FCI) energy while fragmented variants remain trapped near HF. These results indicate that forward–inverse fragmentation targets the BP regime specifically.
Hardware-efficient ans¨atze (HEA) for the variational quantum eigensolver (VQE) suffer barren plateaus (BP), in which gradient variance decays exponentially for molecular Hamiltonians at chemically relevant scales. The present work tests whether wrapping the HEA into forward–inverse layer pairs (“fragmentation”) removes this observed exponential-decay signature over the tested depth range. Under the canonical McClean et al. random-uniform protocol, plain HEA and an architecture-only fragmented variant are compared on H2, LiH, BeH2, stretched N2 in a complete active space [CAS(10,6): 10 electrons in 6 orbitals], and a reduced-active-space [Fe2S2(SH)4]2− model. On the four molecules in the BP regime, plain HEA exhibits the canonical exponential decay with BP exponent α ∈ [0.32, 0.41], whereas the fragmented variant shows no clear exponential trend (|α| ≲ 0.05) and retains gradient variance roughly two to four orders of magnitude above plain HEA at the deepest tested depths. A separate identity-initialized fragmented variant shows a distinct negative-slope profile, reflecting variance growth from a near-identity starting point rather than the canonical BP protocol. Short-descent tests on LiH and N2 show that unconstrained HEA trajectories can leave the target particle-number sector; thus any below-Hartree–Fock (HF) claim requires explicit sector verification. On H2, where no BP is present, plain HEA reaches the full configuration interaction (FCI) energy while fragmented variants remain trapped near HF. These results indicate that forward–inverse fragmentation targets the BP regime specifically.
The barren plateau (BP) phenomenon—exponential decay of gradient variance in parameterized quantum circuits (PQCs) with system size—is a primary obstacle to scalingvariational quantum algorithms (VQAs). This paper reports a set of empirical benchmarks on hardware-efficient ansatz (HEA) circuits up to n = 20 qubits, showing that identity fragmentation—partitioning a circuit of nominal depth D into pairs of forward and inverse blocks of size k—substantially increases the variance of cost-function gradients, relative to unfragmented HEA at the same nominal depth. The fragmented design exhibits a suppression exponent αfrag = 0.225 ± 0.008 in Var(∂θ C) ∼ e−αn, versus αunfrag = 0.711 ± 0.025 for the unfragmented baseline (R2 ≥ 0.996 in both cases), giving a measured ratio of approximately 4 × 104 at n = 20, D = 24. In the tested fragmented HEA settings, the advantage is monotone in the maximum contiguous depth Lcontig, persists under finite-shot estimation (8000 shots), and is partially robust to depolarizing noise at gate-error rates relevant to current superconducting hardware. A direct training-drift test over ten gradient-descent steps on an X-basis cost at n = 8 shows the fragmentation gradient-variance advantage persists (50× at t = 0, 40× at t = 10) while the fragmented circuit reduces the cost ∼ 50× more than the unfragmented baseline over the same window. The design rule is derived from the Universal Suppression Law in companion theoretical work; the present paper’s role is to establish benchmark-level empirical support across the circuit families and noise settings studied here.
Variational Quantum Eigensolver (VQE) algorithms suffer from barren plateaus, where gradients vanish with system size and circuit depth. Although many mitigation strategies exist, their connection to convergence performance under different iteration budgets remains unclear. Moreover, a systematic analysis identifying which state-of-the-art mitigation techniques perform best under specific scenarios is also lacking. We benchmark four approaches, Local-Global, Adiabatic, State Efficient Ansatz (SEA), and Pretrained VQE, against standard VQE on molecular systems from 4 to 14 qubits, analyzing gradient variance up to 50 layers and convergence over 1000 iterations. Our results show that the impact of gradient preservation is iteration-dependent. In the 14-qubit BeH2 system, Pretrained VQE outperforms SEA at 100 iterations despite lower gradient variance, but SEA becomes 2.2x more accurate at 1000 iterations. For smaller systems, SEA achieves near-exact energies (H2: 10^-5 Ha, LiH: 2x10^-4 Ha) with fidelities 0.999, while standard methods plateau early. The results demonstrate that robust barren plateau mitigation depends on aligning the chosen strategy with both system size and available computational budget, rather than treating gradient variance as the sole predictor of performance.
Recent advances in the variational quantum eigensolver (VQE) have strengthened its promise for molecular electronic-structure calculations on near-term noisy intermediate-scale quantum (NISQ) devices. However, barren plateaus (BPs) remain a major obstacle to scaling VQE, as vanishing gradients can severely obstruct optimization at large scale. While most BP studies focus on randomly initialized circuits and global gradient behavior, practical quantum chemistry VQE typically uses chemically motivated initializations and local optimization around HF- or MP2-derived states. Although chemically informed initializations are widely expected to improve VQE trainability, how they mitigate local barren plateaus remains unclear. We therefore study the occurrence of local barren plateaus in molecular UCCSD-VQE, considering both chemically motivated initialization points and iterates along the corresponding optimization trajectories. In the benchmarks considered here, chemically initialized starting points and variational trajectories show polynomial decay of local gradient variance with system size instead of the exponential BP-like decay observed for random controls, indicating that chemical initialization mitigates barren plateaus in the local optimization regions and highlights the trainability advantage of chemically motivated VQE strategies.
Abstract The variational quantum Eigensolver (VQE) provides a scalable route to molecular ground-state energies on near-term quantum hardware, but its accuracy degrades rapidly as system size grows because hardware-efficient ansätze cannot span the full correlation subspace. We introduce a physics-informed ridge regression correction that is trained on the difference between VQE and Hartree–Fock (HF) energies and applied as a postprocessing step requiring no additional quantum resources. The feature set─the VQE–HF energy gap ΔE, its square ΔE2, the active-space qubit count, the number of active electrons, and two cross-term interactions─captures the dominant drivers of ansatz error in a low-dimensional, interpretable form. The model is benchmarked on H2, H2O, NH3, CH4, C2H6, and CH3OH using the STO-3G basis set and a state vector VQE simulator using a two-layer Ry-CNOT hardware-efficient ansatz. To assess cross-molecule generalizability, the corrected framework is further tested on CO2, N2, and HCN under both untrained and trained conditions. Absolute energy errors fall from a range of 0.02–0.79 Ha (raw VQE) to 0.0007–0.094 Ha after correction, corresponding to improvement factors of 3× to 640× relative to CASCI reference values. Zero-shot generalization tests yield factors of 9–58×, and including molecules in training improves results by a further order of magnitude in several cases. The three extended molecules exhibit improvement factors of 4–6× in untrained settings and 5–6× after training, providing preliminary evidence of transferability across chemically distinct systems. These findings suggest that the VQE–HF energy gap encodes physically transferable information about correlation-energy saturation, and that even the smallest training set can produce practically useful corrections for near-term quantum chemistry.
This study investigates the Variational Quantum Eigensolver (VQE), a hybrid quantum-classical algorithm that partitions the computational workload between a quantum processing unit and a classical optimiser to determine the ground-state energies of molecular systems. The Qiskit SDK v1.x framework is employed, utilising the PySCFDriver module within the qiskit-nature package to construct second-quantised molecular electronic Hamiltonians for two representative systems: Hydrogen ( ) and Lithium Hydride ( ). For the complete active space is retained without spatial reduction, mapping the full Hamiltonian onto a 4-qubit register. However for the full STO-3G representation demands 12 qubits, rendering direct classical parameter optimisation computationally intractable. This bottleneck is resolved by applying an ActiveSpaceTransformer (num_electrons=2, num_spatial_orbitals=3) to freeze the chemically inactive lithium core electrons, reducing the active register to 6 qubits. Fermionic operators are subsequently converted to Pauli strings via the Jordan-Wigner transformation ( ) enabling the quantum processor to evaluate the molecular Hamiltonian as a circuit while preserving the fermionic anti-commutation relations. Under ideal, noise-free simulation using the StatevectorEstimator primitive paired with the COBYLA optimiser (maxiter=200), all VQE energy points converge precisely onto the Full Configuration Interaction (FCI) classical baseline across the full range of interatomic separations. This confirms that the hardware-efficient TwoLocal ansatz ( rotation layers and entanglement layers with reps=3) possesses sufficient expressive power to capture the molecular ground-state wavefunction. Introducing gate-level noise through AerSimulator backends calibrated from the FakeManilaV2 and FakeNairobiV2 hardware profiles—with optimisation driven by the SPSA algorithm (maxiter=150)—reveals two critical failure modes. A systematic upward energy bias is observed, attributable to depolarising gate errors and measurement readout faults that prevent the optimiser from reaching the true minimum energy eigenvalue. Additionally, severe stochastic oscillations between 1.0 Å and 1.5 Å on the curve induce premature convergence of the SPSA optimiser to spurious local minima. These results demonstrate that unmitigated hardware noise renders VQE incapable of reliably predicting equilibrium bond lengths on current NISQ devices, motivating the future integration of Zero-Noise Extrapolation (ZNE), readout error mitigation, and Virtual Distillation into the computational pipeline. Keywords—Variational Quantum Eigensolver (VQE); Qiskit 1.x; Potential Energy Curve; Molecular Ground-State Energy; Hardware-Efficient Ansatz; Gate-Level Noise Simulation; ActiveSpaceTransformer; NISQ Devices.
The barren plateau (BP) phenomenon poses a fundamental challenge to the trainability of variational quantum eigensolvers (VQEs) by causing exponentially vanishing gradients as the system size increases. While extensive studies have investigated the geometric origins of BP, its impact on the optimization dynamics and complexity of practical algorithms under finite-shot measurements has received comparatively less attention. In this paper, we develop a theoretical framework that characterizes how the BP affects the optimization dynamics of the Simultaneous Perturbation Stochastic Approximation (SPSA) algorithm and quantifies the resulting iteration complexity and measurement budget. We derive non-asymptotic bias and variance bounds for the SPSA gradient estimator, introduce a signal-to-noise ratio (SNR) defined as the ratio of the gradient energy to the mean squared error of the estimator, and establish convergence guarantees for SPSA under finite-shot measurements. Our results show that, under the proposed parameter schedules, the number of iterations sufficient to guarantee a fixed relative first-order stationarity level scales polynomially with the inverse of the intrinsic gradient energy. Consequently, when this energy decays exponentially under BP, the resulting guaranteed iteration complexity and total measurement budget both grow exponentially with the number of qubits.