arXiv:2504.13097 · The Journal of Chemical Physics
Energy landscape plummeting in variational quantum eigensolver: Subspace optimization, non-iterative corrections, and generator-informed initialization for improved quantum efficiency
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 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.
Recent research has shown that wavefunction evolution in real and imaginary time can generate quantum subspaces with significant utility for obtaining accurate ground state energies. Inspired by these methods, we propose combining quantum subspace techniques with the variational quantum eigensolver (VQE). In our approach, the parameterized quantum circuit is divided into a series of smaller subcircuits. The sequential application of these subcircuits to an initial state generates a set of wavefunctions that we use as a quantum subspace to obtain high-accuracy groundstate energies. We call this technique the circuit subspace variational quantum eigensolver (CSVQE) algorithm. By benchmarking CSVQE on a range of quantum chemistry problems, we show that it can achieve significant error reduction in the best case compared to conventional VQE, particularly for poorly optimized circuits, greatly improving convergence rates. Furthermore, we demonstrate that when applied to circuits trapped at local minima, CSVQE can produce energies close to the global minimum of the energy landscape, making it a potentially powerful tool for diagnosing local minima.
Abstract Variational quantum eigensolvers (VQEs) represent a powerful class of hybrid quantum-classical algorithms for computing molecular energies. Various numerical issues exist for these methods, however, including barren plateaus and large numbers of local minima. In this work, we consider the Adaptive, Problem-Tailored Variational Quantum Eiegensolver (ADAPT-VQE) ansätze, and examine how they are impacted by these local minima. We find that while ADAPT-VQE does not remove local minima, the gradient-informed, one-operator-at-a-time circuit construction accomplishes two things: First, it provides an initialization strategy that can yield solutions with over an order of magnitude smaller error compared to random initialization, and which is applicable in situations where chemical intuition cannot help with initialization, i.e., when Hartree-Fock is a poor approximation to the ground state. Second, even if an ADAPT-VQE iteration converges to a local trap at one step, it can still “burrow” toward the exact solution by adding more operators, which preferentially deepens the occupied trap. This same mechanism helps highlight a surprising feature of ADAPT-VQE: It should not suffer optimization problems due to barren plateaus and random initialization. Even if such barren plateaus appear in the parameter landscape, our analysis suggests that ADAPT-VQE avoids such regions by design.
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.
The Variational Quantum Eigensolver (VQE) is a Variational Quantum Algorithm (VQA) to determine the ground state of quantum-mechanical systems. As a VQA, it makes use of a classical computer to optimize parameter values for its quantum circuit. However, each iteration of the VQE requires a multitude of measurements, and the optimization is subject to obstructions, such as barren plateaus, local minima, and subsequently slow convergence. We propose a warm-starting technique, that utilizes an approximation to generate beneficial initial parameter values for the VQE aiming to mitigate these effects. The warm-start is based on Approximate Complex Amplitude Encoding, a VQA using fidelity estimations from classical shadows to encode complex amplitude vectors into quantum states. Such warm-starts open the path to fruitful combinations of classical approximation algorithms and quantum algorithms. In particular, the evaluation of our approach shows that the warm-started VQE reaches higher quality solutions earlier than the original VQE.
The Variational Quantum Eigensolver (VQE) is one of the most promising algorithms for current quantum devices. It employs a classical optimizer to iteratively update the parameters of a variational quantum circuit in order to search for the ground state of a given Hamiltonian. The efficacy of VQEs largely depends on the optimizer employed. Recent studies suggest that Quantum Natural Gradient Descent (QNG) can achieve faster convergence than vanilla gradient descent (VG), but at the cost of additional quantum resources to estimate Fubini-Study metric tensor in each optimization step. The Fubini-Study metric tensor used in QNG is related to the entire quantum state space and does not incorporate information about the target Hamiltonian. To take advantage of the structure of the Hamiltonian and address the limitation of additional computational cost in QNG, we propose Hamiltonian-aware Quantum Natural Gradient Descent (H-QNG). In H-QNG, we propose to use the Riemannian pullback metric induced from the lower-dimensional subspace spanned by the Hamiltonian terms onto the parameter space. We show that H-QNG inherits the desirable features of both approaches: the low quantum computational cost of VG and the reparameterization-invariance of QNG. We also validate its performance through numerical experiments on molecular Hamiltonians, showing that H-QNG achieves faster convergence to chemical accuracy while requiring fewer quantum computational resources.
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.