Overlapped groupings for quantum energy estimation: Maximal variance reduction and deterministic algorithms for reducing variance

Grouping-based measurement strategies are widely used to reduce measurement complexity in near-term quantum algorithms. While these schemes have typically produced disjoint groups, recently this has been relaxed in what is known as overlapped grouping or coefficient splitting where operators may appear in more than one compatible group. In recent work, it has been numerically shown that this strategy can reduce the variance of energy estimates on small benchmark problems, motivating both the application and further analysis of the method. Here we prove that overlapped grouping for energy estimation can lead to a maximal variance reduction that is linear in the number of Hamiltonian terms. We introduce a new algorithm which we call repacking to transform existing groups into overlapped groups, and we show this repacking procedure iteratively reduces variance under mild assumptions. We also perform numerical simulations with Hamiltonians up to 44 qubits and 575 cdot 10³ terms, assessing overlapped grouping at scale on problems of practical importance. Our numerics show that the variance reduction relative to state-of-the-art (disjoint) grouping increases linearly with the problem size, suggesting that overlapped grouping methods can be a powerful strategy for quantum energy estimation at the scale of Megaquop computers and beyond.