A Practical Framework for Assessing the Performance of Observable Estimation in Quantum Simulation

Abstract: Simulating dynamics of physical systems is a key application of quantum computing, with potential impact in fields such as condensed matter physics and quantum chemistry. However, current quantum algorithms for Hamiltonian simulation yield results that are inadequate for real use cases and suffer from lengthy execution times when implemented on near-term quantum hardware. In this work, we introduce a framework for evaluating the performance of quantum simulation algorithms, focusing on the computation of observables, such as energy expectation values. Our framework provides end-to-end demonstrations of algorithmic optimizations that utilize Pauli term groups based on k-commutativity, generate customized Clifford measurement circuits, and implement weighted shot distribution strategies across these groups. These demonstrations span multiple quantum execution environments, allowing us to identify critical factors influencing runtime and solution accuracy. We integrate enhancements into the QED-C Application-Oriented Benchmark suite, utilizing problem instances from the open-source HamLib collection. Our results demonstrate a 27.1% error reduction through Pauli grouping methods, with an additional 37.6% improvement from the optimized shot distribution strategy. Our framework provides an essential tool for advancing quantum simulation performance using algorithmic optimization techniques, enabling systematic evaluation of improvements that could maximize near-term quantum computers' capabilities and advance practical quantum utility as hardware evolves.