In this paper, we propose a novel and powerful method to harness Bayesian optimization for variational quantum eigensolvers (VQEs) - a hybrid quantum-classical protocol used to approximate the ground state of a quantum Hamiltonian. Specifically, we derive a *VQE-kernel* which incorporates important prior information about quantum circuits: the kernel feature map of the VQE-kernel exactly matches the known functional form of the VQE's objective function and thereby significantly reduces the posterior uncertainty. Moreover, we propose a novel acquisition function for Bayesian optimization called \emph{Expected Maximum Improvement over Confident Regions} (EMICoRe) which can actively exploit the inductive bias of the VQE-kernel by treating regions with low predictive uncertainty as indirectly "observed". As a result, observations at as few as three points in the search domain are sufficient to determine the complete objective function along an entire one-dimensional subspace of the optimization landscape. Our numerical experiments demonstrate that our approach improves over state-of-the-art baselines.

In Variational Quantum Simulations, the construction of a suitable parametric quantum circuit is subject to two counteracting effects. The number of parameters should be small for the device noise to be manageable, but also large enough for the circuit to be able to represent the solution. Dimensional expressivity analysis can optimize a candidate circuit considering both aspects. In this article, we will first discuss an inductive construction for such candidate circuits. Furthermore, it is sometimes necessary to choose a circuit with fewer parameters than necessary to represent all relevant states. To characterize such circuits, we estimate the best-approximation error using Voronoi diagrams. Moreover, we discuss a hybrid quantum-classical algorithm to estimate the worst-case best-approximation error, its complexity, and its scaling in state space dimensionality. This allows us to identify some obstacles for variational quantum simulations with local optimizers and underparametrized circuits, and we discuss possible remedies.