Variational quantum algorithms are a promising class of algorithms that can be performed on currently available quantum computers. In most settings, the free parameters of a variational circuit are optimized using a classical optimizer that updates parameters in Euclidean geometry. Since quantum circuits are elements of the special unitary group, we can consider an alternative optimization perspective that depends on the structure of this group. In this work, we investigate a Riemannian optimization scheme over the special unitary group and we discuss its implementation on a quantum computer. We illustrate that the resulting Riemannian gradient-flow algorithm has favorable optimization properties for deep circuits and that an approximate version of this algorithm can be performed on near-term hardware. We highlight the connections of our work with previously proposed heuristics like ADAPT-VQE and show that they can be understood as variants of our algorithm.
Variational quantum algorithms are a promising class of algorithms that can be performed on currently available quantum computers. In most settings, the free parameters of a variational circuit are optimized using a classical optimizer that updates parameters in Euclidean geometry. Since quantum circuits are elements of the special unitary group, we can consider an alternative optimization perspective that depends on the structure of this group. In this work, we investigate a Riemannian optimization scheme over the special unitary group and we discuss its implementation on a quantum computer. We illustrate that the resulting Riemannian gradient-flow algorithm has favorable optimization properties for deep circuits and that an approximate version of this algorithm can be performed on near-term hardware. We highlight the connections of our work with previously proposed heuristics like ADAPT-VQE and show that they can be understood as variants of our algorithm.
Designing quantum circuits for ground state preparation is a fundamental task in quantum information science. However, standard Variational Quantum Algorithms (VQAs) are often constrained by limited ansatz expressivity and difficult optimization landscapes. To address these issues, we adopt a geometric perspective, formulating the problem as the minimization of an energy cost function directly over the unitary group. We establish a retraction-based Riemannian optimization framework for this setting, ensuring that all algorithmic procedures are implementable on quantum hardware. Within this framework, we unify existing randomized gradient approaches under a Riemannian Random Subspace Gradient Projection (RRSGP) method. While recent geometric approaches have predominantly focused on such first-order gradient descent techniques, efficient second-order methods remain unexplored. To bridge this gap, we derive explicit expressions for the Riemannian Hessian and show that it can be estimated directly on quantum hardware via parameter-shift rules. Building on this, we propose the Riemannian Random Subspace Newton (RRSN) method, a scalable second-order algorithm that constructs a Newton system from measurement data. Numerical simulations indicate that RRSN achieves quadratic convergence, yielding high-precision ground states in significantly fewer iterations compared to both existing first-order approaches and standard VQA baselines. Ultimately, this work provides a systematic foundation for applying a broader class of efficient Riemannian algorithms to quantum circuit design.
Variational quantum algorithms use non-convex optimization methods to find the optimal parameters for a parametrized quantum circuit in order to solve a computational problem. The choice of the circuit ansatz, which consists of parameterized gates, is crucial to the success of these algorithms. Here, we propose a gate which fully parameterizes the special unitary group SU(N) . This gate is generated by a sum of non-commuting operators, and we provide a method for calculating its gradient on quantum hardware. In addition, we provide a theorem for the computational complexity of calculating these gradients by using results from Lie algebra theory. In doing so, we further generalize previous parameter-shift methods. We show that the proposed gate and its optimization satisfy the quantum speed limit, resulting in geodesics on the unitary group. Finally, we give numerical evidence to support the feasibility of our approach and show the advantage of our gate over a standard gate decomposition scheme. In doing so, we show that not only the expressibility of an ansatz matters, but also how it's explicitly parameterized.
This work focuses on optimizing the gates of a quantum circuit with a given topology to approximate the unitary time evolution governed by a Hamiltonian. Recognizing that unitary matrices form a mathematical manifold, we employ Riemannian optimization methods -- specifically the Riemannian trust-region algorithm -- which involves second derivative calculations with respect to the gates. Our key technical contribution is a matrix-free algorithmic framework that avoids the explicit construction and storage of large unitary matrices acting on the whole Hilbert space. Instead, we evaluate all quantities as sums over state vectors, assuming that these vectors can be stored in memory. We develop HPC-optimized kernels for applying gates to state vectors and for the gradient and Hessian computation. Further improvements are achieved by exploiting sparsity structures due to Hamiltonian conservation laws, such as parity conservation, and lattice translation invariance. We benchmark our implementation on the Fermi-Hubbard model with up to 16 sites, demonstrating a nearly linear parallelization speed-up with up to 112 CPU threads. Finally, we compare our implementation with an alternative matrix product operator-based approach.
We identify quantum imaginary time evolution as a Riemannian gradient flow on the unitary group. We develop an upper bound for the error between the two evolutions that can be controlled through the step size of the Riemannian gradient descent that minimizes the energy of the system. We discuss implementations through adaptive quantum algorithms and present a stochastic Riemannian gradient descent algorithm in which each step is efficiently implementable on a quantum computer. We prove that for a sufficiently small step size, the stochastic evolution concentrates around the imaginary time evolution, thereby providing performance guarantees for cooling the system through stochastic Riemannian gradient descent. Finally, we show that Riemannian gradient descent can be understood as an approximation to quantum imaginary time evolution that does not employ classical optimization.
Abstract Many near-term quantum computing algorithms are conceived as variational quantum algorithms, in which parameterized quantum circuits are optimized in a hybrid quantum–classical setup. Examples are variational quantum eigensolvers, quantum approximate optimization algorithms as well as various algorithms in the context of quantum-assisted machine learning. A common bottleneck of any such algorithm is constituted by the optimization of the variational parameters. A popular set of optimization methods work on the estimate of the gradient, obtained by means of circuit evaluations. We will refer to the way in which one can combine these circuit evaluations as gradient rules. This work provides a comprehensive picture of the family of gradient rules that vary parameters of quantum gates individually. The most prominent known members of this family are the parameter shift rule (PSR) and the finite differences method. To unite this family, we propose a generalized PSR that expresses all members of the aforementioned family as special cases, and discuss how all of these can be seen as providing access to a linear combination of exact first- and second-order derivatives. We further prove that a PSR with one non-shifted evaluation and only one shifted circuit evaluation does not exist, and introduce a novel perspective for approaching new gradient rules.
Riemannian optimization provides a natural geometric framework for designing quantum algorithms for ground-state preparation, most notably through quantum imaginary-time evolution. However, existing geometry-aware approaches primarily employ steepest-descent updates, leaving more advanced methods from classical Riemannian optimization largely unexplored. In this work, we introduce quantum conjugate gradient descent (QCGD), a quantum-compatible implementation of Riemannian conjugate gradient that combines the steepest descent direction with information retained from previous search directions. In our numerical experiments, the proposed approach achieves faster convergence per iteration than the baseline double-bracket quantum imaginary-time evolution (DB-QITE) algorithm, and we quantify the associated circuit cost with gate counts produced by Qrisp. This improvement, however, comes at the cost of increased circuit depth for each update step, revealing a trade-off between convergence rate and implementation complexity. Nevertheless, since the circuit depth for those algorithms grows exponentially with the number of iterations, the proposed method may offer practical advantages, particularly in the early fault-tolerant regime.