The Nakanishi Fujii Todo (NFT) algorithm, also known as Rotosolve, implements Sequential Minimal Optimization for Variational Quantum Eigensolvers (SMO-VQE) by exploiting the trigonometric dependence of the energy on individual circuit parameters. This enables analytical one-dimensional minimization using only a few , typically two, energy evaluations, but introduces bias in the estimated energy. Although performing additional measurements every few tens of iterations can mitigate bias accumulation, we find that such corrections often degrade optimization performance. In this paper, we analyze the origin and accumulation of bias during the SMO-VQE process. Specifically, we show that the bias can be accurately estimated without additional measurements. Furthermore, we find that bias correction destabilizes optimization along directions with small curvature, whereas the original biased estimator implicitly acts as a regularizer. Based on these insights, we propose a simple regularization method that implements error accumulation while maintaining unbiased energy estimation. The resulting algorithm consistently improves performance across different system sizes, circuit depths, target Hamiltonians, and measurement shots, with minimal hyperparameter tuning.
The Nakanishi Fujii Todo (NFT) algorithm, also known as Rotosolve, implements Sequential Minimal Optimization for Variational Quantum Eigensolvers (SMO-VQE) by exploiting the trigonometric dependence of the energy on individual circuit parameters. This enables analytical one-dimensional minimization using only a few , typically two, energy evaluations, but introduces bias in the estimated energy. Although performing additional measurements every few tens of iterations can mitigate bias accumulation, we find that such corrections often degrade optimization performance. In this paper, we analyze the origin and accumulation of bias during the SMO-VQE process. Specifically, we show that the bias can be accurately estimated without additional measurements. Furthermore, we find that bias correction destabilizes optimization along directions with small curvature, whereas the original biased estimator implicitly acts as a regularizer. Based on these insights, we propose a simple regularization method that implements error accumulation while maintaining unbiased energy estimation. The resulting algorithm consistently improves performance across different system sizes, circuit depths, target Hamiltonians, and measurement shots, with minimal hyperparameter tuning.
Sequential minimal optimization methods, such as the Rotosolve and the Nakanishi-Fujii-Todo algorithm (NFT), are widely used for Variational Quantum Eigensolvers (VQEs). These methods optimize one parameter direction at a time, requiring measurements at only a few locations along that direction. In the presence of measurement shot noise, however, their performance depends critically on the choice of measurement locations, and recent studies suggest that equidistant measurements are optimal. However, we often observe that equidistant measurements are not always optimal in practice. We argue that this discrepancy between theory and practice arises from the fact that two assumptions underlying previous analyses do not generally hold: (1) the absence of prior knowledge about the energy minimizer, and (2) the use of the uncertainty of the estimated energy as a proxy for optimization performance. In this paper, we develop a new theory for determining optimal measurement locations. First, we show that incorporating prior information about the minimizer is beneficial. Early in optimization, when little is known about the pivot, i.e., the current minimizer, equidistant measurements are indeed near-optimal, but as the prior belief sharpens the optimal locations move away from equidistant. Second, rather than analyzing the uncertainty of the estimated minimum energy, we study the uncertainty of the estimator of the minimizer itself, which leads to substantially different strategies. Based on this analysis, we propose Prior-informed Adaptive Shifts (PAS), a method that automatically adjusts measurement locations during optimization. Numerical experiments across different shot counts and problems validate our theoretical findings and demonstrate that PAS adaptively recovers whichever fixed shift is best in each regime without it being specified in advance.
Orbital optimization within the variational quantum eigensolver (VQE) framework is useful for improving active-space quality and accurately capturing electron correlation with shallow quantum circuits. The orbital-optimized unitary coupled cluster (OO-UCC) method [W. Mizukami et al., Phys. Rev. Res. 2, 033421 (2020)], in its original formulation, employs the orbital gradient and Hessian in a Newton--Laphson procedure. In this study, we propose sequential orbital-optimized unitary coupled cluster doubles (SOO-UCCD), extending the gradient-free sequential minimal optimization approach [K. M. Nakanishi et al., Phys. Rev. Res. 2, 043158 (2020)] to orbital rotation parameters. Based on the frequency structure implied by the algebraic properties of the orbital rotation generators, our method determines each orbital rotation angle from a nine-point energy profile. The energy landscape is evaluated by classically transforming the Hamiltonian integrals and contracting them with the reduced density matrices already measured for the VQE energy evaluation. This allows for orbital optimization without evaluating the orbital gradient or Hessian. By building on the core benefits of the OO-UCC framework, our method provides a gradient-free and hyperparameter-free orbital-optimization procedure. State-vector simulations for LiH in the STO-3G basis show that SOO-UCCD reproduces UCCSD-level accuracy along the bond-stretching curve and exhibits macro-iteration convergence comparable to that of L-BFGS-based orbital optimization.
While quantum computers are a very promising tool for the far future, in their current state of the art they remain limited both in size and quality. This has given rise to hybrid quantum-classical algorithms, where the quantum device performs only a small but vital part of the overall computation. Among these, variational quantum algorithms (VQAs), which combine a classical optimization procedure with quantum evaluation of a cost function, have emerged as particularly promising. However, barren plateaus and ill-conditioned optimization landscapes remain among the primary obstacles faced by VQAs, often leading to unstable convergence and high sensitivity to initialization. Motivated by this challenge, we investigate whether a purely classical remedy, standard L2 squared-norm regularization, can systematically stabilize hybrid quantum-classical optimization. Specifically, we augment the Variational Quantum Eigensolver (VQE) objective with a quadratic penalty proportional to the squared norm of the parameters, without modifying the quantum circuit or measurement process. Across all tested Hamiltonians, H2, LiH, and the Random Field Ising Model (RFIM), we observe improved performance over a broad window of the regularization strength. Our large-scale numerical results demonstrate that classical regularization provides a robust, system-independent mechanism for mitigating VQE instability, enhancing the reliability and reproducibility of variational quantum optimization without altering the underlying quantum circuit.
Variational quantum algorithms (VQAs) offer the most promising path to obtaining quantum advantages via noisy intermediate-scale quantum (NISQ) processors. Such systems leverage classical optimization to tune the parameters of a parameterized quantum circuit (PQC). The goal is minimizing a cost function that depends on measurement outputs obtained from the PQC. Optimization is typically implemented via stochastic gradient descent (SGD). On NISQ computers, gate noise due to imperfections and decoherence affects the stochastic gradient estimates by introducing a bias. Quantum error mitigation (QEM) techniques can reduce the estimation bias without requiring any increase in the number of qubits, but they in turn cause an increase in the variance of the gradient estimates. This work studies the impact of quantum gate noise on the convergence of SGD for the variational eigensolver (VQE), a fundamental instance of VQAs. The main goal is ascertaining conditions under which QEM can enhance the performance of SGD for VQEs. It is shown that quantum gate noise induces a nonzero error-floor on the convergence error of SGD (evaluated with respect to a reference noiseless PQC), which depends on the number of noisy gates, the strength of the noise, as well as the eigenspectrum of the observable being measured and minimized. In contrast, with QEM, any arbitrarily small error can be obtained. Furthermore, for error levels attainable with or without QEM, QEM can reduce the number of required iterations, but only as long as the quantum noise level is sufficiently large, and a sufficiently large number of measurements is allowed at each SGD iteration. Numerical examples for a max-cut problem corroborate the main theoretical findings.
Abstract While quantum computers are a very promising tool for the far future, in their current state of the art they remain limited both in size and quality. This has given rise to hybrid quantum--classical algorithms, where the quantum device performs only a small but vital part of the overall computation. Among these, variational quantum algorithms (VQAs), which combine a classical optimization procedure with quantum evaluation of a cost function, have emerged as particularly promising. However, barren plateaus and ill-conditioned optimization landscapes remain among the primary obstacles faced by VQAs, often leading to unstable convergence and high sensitivity to initialization. Motivated by this challenge, we investigate whether a purely classical remedy---standard L2 squared-norm regularization---can systematically stabilize hybrid quantum--classical optimization. Specifically, we augment the Variational Quantum Eigensolver (VQE) objective with a quadratic penalty (R(θ)=λ∥θ∥2), without modifying the quantum circuit or measurement process. Across all tested Hamiltonians---H(2), LiH, and the Random Field Ising Model (RFIM)---we observe improved performance over a broad window of the regularization strength (λ). Our large-scale numerical results demonstrate that classical regularization provides a robust, system-independent mechanism for mitigating VQE instability, enhancing the reliability and reproducibility of variational quantum optimization without altering the underlying quantum circuit.
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.