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ExcitationSolve- A fast gradient-free optimizer for excitations in fixed and adaptive VQEs

Haas, Max, Jäger, Jonas, Kaldenbach, Thierry, Schultheis, Erik, Hammerschmidt, Thomas, Barragan-Yani, Daniel

Published Aug 26, 2025• 0 citations
OpenAlex

Abstract

I presented our optimizer ExcitationSolve, the fundamental workings of it and some results for both fixed and adaptive ansätze

Related papers

ExcitationSolve - A fast gradient-free optimizer for excitations in fixed and adaptive VQEs

Jäger, Jonas, Kaldenbach, Thierry Nicolas, Haas, Max +1 more

In recent years, the variational quantum eigensolver (VQE)[1] has carried the hope of the quantum computing community for achieving quantum utility. It aims to find the ground state and corresponding energy of a molecular hamiltonian by classically optimizing the parameters $\theta_j$ of a variational quantum circuit. In order to guarantee the conservation of qunatities such as particle number or spin, physically inspired ansätze such as the UCCSD ansatz are most promising. ExcitationSolve provides a quantum-aware optimizer for such physically inspired ansätze, making best use of prior knowlege about the operators used in the ansatz.

•Jan 1, 2024•0 citations

Fast gradient-free optimization of excitations in variational quantum eigensolvers

Jonas Jäger, Thierry N. Kaldenbach, Max Haas +1 more

Abstract Finding molecular ground states and energies with variational quantum eigensolvers is central to chemistry applications on quantum computers. Physically motivated ansätze based on excitation operators respect physical symmetries, but existing quantum-aware optimizers, such as Rotosolve, have been limited to simpler operator types. To fill this gap, we introduce ExcitationSolve, a fast quantum-aware optimizer that is globally-informed, gradient-free, and hyperparameter-free. ExcitationSolve extends these optimizers to parameterized unitaries with generators G of the form G 3 = G exhibited by excitation operators in approaches such as unitary coupled cluster. ExcitationSolve determines the global optimum along each variational parameter using the same quantum resources that gradient-based optimizers require for one update step. We provide optimization strategies for both fixed and adaptive variational ansätze, along with generalizations for simultaneously selecting and optimizing multiple excitations. On molecular ground state energy benchmarks, ExcitationSolve outperforms state-of-the-art optimizers by converging faster, achieving chemical accuracy for equilibrium geometries in a single parameter sweep, yielding shallower adaptive ansätze and remaining robust to real hardware noise. By uniting physical insight with efficient optimization, ExcitationSolve paves the way for scalable quantum chemistry calculations.

arXiv:2409.05939•Communications Physics•Oct 30, 2025•7 citations

Qubit-excitation-based adaptive variational quantum eigensolver

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Geometric Analysis of Variational Quantum Eigensolver

Zhen Qin

The Variational Quantum Eigensolver (VQE) is a fundamental algorithm in quantum computing, yet a coherent geometric characterization of VQE remains missing due to fragmented analyses across fixed-ansatz and adaptive-circuit formulations. In this paper, we establish a geometric analysis of VQE in terms of optimization landscape, initialization guarantee, and noise robustness. First, we study the optimization landscape via an ansatz-free product-unitary formulation over the unitary group, unifying both paradigms. For the single-unitary case, we establish linear convergence of Riemannian gradient descent (RGD) and prove the strict saddle property. For the product-unitary case, we show the convergence rate deteriorates polynomially with circuit depth, providing a geometric explanation of the barren plateau phenomenon. Second, we prove that small-angle random Pauli-rotation circuits satisfy the required initialization conditions with high probability. Third, we show that RGD retains linear convergence under finite-shot measurements, and that coefficient-adaptive allocation achieves strictly lower statistical error than uniform sampling under a fixed measurement budget.

quant-pharXiv:2605.27795•May 28, 2026•0 citations

Quantum-optimal-control-inspired ansätze for variational quantum algorithms

Alexandre Choquette, Agustín Di Paolo, Panagiotis Kl. Barkoutsos +3 more

Bulletin of the American Physical Society•Mar 17, 2021•0 citations

Geometric analysis of variational quantum eigensolver

Zhen Qin

Abstract The variational quantum eigensolver (VQE) is a fundamental algorithm in quantum computing, yet its theoretical understanding remains fragmented across fixed-ansatz and adaptive-circuit formulations, which are typically analyzed using different frameworks. As a result, a coherent geometric characterization of the VQE remains missing. In this paper, we establish a geometric analysis of VQE in terms of optimization landscape, initialization guarantee, and noise robustness. First, from a Riemannian geometric perspective, we study the optimization landscape via an ansatz-free product-unitary formulation over the unitary group, where each layer unitary is treated as an independent optimization variable, thereby capturing both fixed-ansatz and adaptive-circuit paradigms. For the single-unitary case, we establish explicit linear convergence guarantees for Riemannian gradient descent (RGD) under proper initialization and characterize the global landscape by proving that every critical point is either a global minimum or a strict saddle point. For the product-unitary case, we extend the convergence analysis of RGD and show that the convergence rate deteriorates polynomially with circuit depth, providing a convergence-theoretic explanation of the barren plateau phenomenon through the interplay between Hilbert-space geometry, target-unitary complexity, per-layer expressivity, and circuit depth. Second, we analyze initialization guarantees for the above convergence results. We consider a practical variational circuit composed of small-angle random Pauli rotations and prove that this initialization scheme satisfies the required geometric conditions with high probability. We further characterize how the resulting initialization error depends on the reference state, circuit depth, and random angles. Third, we study robustness under finite-shot measurements for VQE with Pauli-decomposed Hamiltonians. We show that RGD retains linear convergence up to a noise-dominated neighborhood of the global minimizer. Moreover, we extend the analysis to non-uniform measurement allocation under a fixed measurement budget and show that coefficient-adaptive allocation achieves strictly lower statistical error than uniform sampling. Together, these results provide a systematic geometric characterization of the optimization, initialization, and measurement behavior of VQE, offering new insights into its trainability and robustness.

Journal of Physics A Mathematical and Theoretical•Jul 15, 2026•0 citations
In recent years, the variational quantum eigensolver (VQE)[1] has carried the hope of the quantum computing community for achieving quantum utility. It aims to find the ground state and corresponding energy of a molecular hamiltonian by classically optimizing the parameters θj\theta_jθj​ of a variational quantum circuit. In order to guarantee the conservation of qunatities such as particle number or spin, physically inspired ansätze such as the UCCSD ansatz are most promising. ExcitationSolve provides a quantum-aware optimizer for such physically inspired ansätze, making best use of prior knowlege about the operators used in the ansatz.
Abstract Finding molecular ground states and energies with variational quantum eigensolvers is central to chemistry applications on quantum computers. Physically motivated ansätze based on excitation operators respect physical symmetries, but existing quantum-aware optimizers, such as Rotosolve, have been limited to simpler operator types. To fill this gap, we introduce ExcitationSolve, a fast quantum-aware optimizer that is globally-informed, gradient-free, and hyperparameter-free. ExcitationSolve extends these optimizers to parameterized unitaries with generators G of the form G 3 = G exhibited by excitation operators in approaches such as unitary coupled cluster. ExcitationSolve determines the global optimum along each variational parameter using the same quantum resources that gradient-based optimizers require for one update step. We provide optimization strategies for both fixed and adaptive variational ansätze, along with generalizations for simultaneously selecting and optimizing multiple excitations. On molecular ground state energy benchmarks, ExcitationSolve outperforms state-of-the-art optimizers by converging faster, achieving chemical accuracy for equilibrium geometries in a single parameter sweep, yielding shallower adaptive ansätze and remaining robust to real hardware noise. By uniting physical insight with efficient optimization, ExcitationSolve paves the way for scalable quantum chemistry calculations.
The Variational Quantum Eigensolver (VQE) is a fundamental algorithm in quantum computing, yet a coherent geometric characterization of VQE remains missing due to fragmented analyses across fixed-ansatz and adaptive-circuit formulations. In this paper, we establish a geometric analysis of VQE in terms of optimization landscape, initialization guarantee, and noise robustness. First, we study the optimization landscape via an ansatz-free product-unitary formulation over the unitary group, unifying both paradigms. For the single-unitary case, we establish linear convergence of Riemannian gradient descent (RGD) and prove the strict saddle property. For the product-unitary case, we show the convergence rate deteriorates polynomially with circuit depth, providing a geometric explanation of the barren plateau phenomenon. Second, we prove that small-angle random Pauli-rotation circuits satisfy the required initialization conditions with high probability. Third, we show that RGD retains linear convergence under finite-shot measurements, and that coefficient-adaptive allocation achieves strictly lower statistical error than uniform sampling under a fixed measurement budget.
Abstract The variational quantum eigensolver (VQE) is a fundamental algorithm in quantum computing, yet its theoretical understanding remains fragmented across fixed-ansatz and adaptive-circuit formulations, which are typically analyzed using different frameworks. As a result, a coherent geometric characterization of the VQE remains missing. In this paper, we establish a geometric analysis of VQE in terms of optimization landscape, initialization guarantee, and noise robustness. First, from a Riemannian geometric perspective, we study the optimization landscape via an ansatz-free product-unitary formulation over the unitary group, where each layer unitary is treated as an independent optimization variable, thereby capturing both fixed-ansatz and adaptive-circuit paradigms. For the single-unitary case, we establish explicit linear convergence guarantees for Riemannian gradient descent (RGD) under proper initialization and characterize the global landscape by proving that every critical point is either a global minimum or a strict saddle point. For the product-unitary case, we extend the convergence analysis of RGD and show that the convergence rate deteriorates polynomially with circuit depth, providing a convergence-theoretic explanation of the barren plateau phenomenon through the interplay between Hilbert-space geometry, target-unitary complexity, per-layer expressivity, and circuit depth. Second, we analyze initialization guarantees for the above convergence results. We consider a practical variational circuit composed of small-angle random Pauli rotations and prove that this initialization scheme satisfies the required geometric conditions with high probability. We further characterize how the resulting initialization error depends on the reference state, circuit depth, and random angles. Third, we study robustness under finite-shot measurements for VQE with Pauli-decomposed Hamiltonians. We show that RGD retains linear convergence up to a noise-dominated neighborhood of the global minimizer. Moreover, we extend the analysis to non-uniform measurement allocation under a fixed measurement budget and show that coefficient-adaptive allocation achieves strictly lower statistical error than uniform sampling. Together, these results provide a systematic geometric characterization of the optimization, initialization, and measurement behavior of VQE, offering new insights into its trainability and robustness.