Hamiltonian expressibility for ansatz selection in variational quantum algorithms

Abstract In the context of Variational Quantum Algorithms (VQAs), selecting an appropriate ansatz is crucial for efficient problem-solving. Hamiltonian expressibility has been introduced as a metric to quantify a circuit’s ability to uniformly explore the energy landscape associated with a Hamiltonian ground state search problem. However, its influence on solution quality remains largely unexplored. In this work, we estimate the Hamiltonian expressibility of a well-defined set of circuits applied to various Hamiltonians using a Monte Carlo-based approach. We analyse how ansatz depth influences expressibility and identify the most and least expressive circuits across different problem types. We then train each ansatz using the Variational Quantum Eigensolver (VQE) and analyse the correlation between solution quality and expressibility. Our results indicate that, under ideal or low-noise conditions and particularly for small-scale problems, ansätze with high Hamiltonian expressibility yield better solution quality for problems with non-diagonal Hamiltonians and superposition state solutions. Conversely, circuits with low expressibility are more effective for problems whose solutions are basis states, including those defined by diagonal Hamiltonians. Under noisy conditions, low-expressibility circuits remain preferable for problems with solutions in a computational basis state, while intermediate expressibility yields better results for some problems involving superposition state solutions.