Guaranteed efficient energy estimation of quantum many-body Hamiltonians using ShadowGrouping

Energy estimation in quantum many-body Hamiltonians is a paradigmatic task in various research fields. In particular, efficient energy estimation may be crucial in achieving a quantum advantage for a practically relevant problem. For instance, the measurement effort poses a crucial bottleneck in variational quantum algorithms. We aim to find the optimal strategy with single-qubit measurements that yields the highest provable accuracy given a total measurement budget. As a central tool, we establish new tail bounds for empirical estimators of the energy. They are useful for identifying measurement settings that improve the energy estimate the most. This task constitutes an NP-hard problem. However, we are able to circumvent this bottleneck and use the tail bounds to develop a practical efficient estimation strategy which we call ShadowGrouping. As the name suggests, it combines shadow estimation methods with grouping strategies for Pauli strings. In numerical experiments, we demonstrate that ShadowGrouping outperforms state-of-the-art methods in estimating the electronic ground-state energies of various small molecules, both in provable and effective accuracy benchmarks. Hence, this work provides a promising way, e.g., to tackle the measurement bottleneck of variational quantum algorithms.