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Coupled cluster theory is considered to be the ``gold standard'' ansatz ofmolecular quantum chemistry. The finite-size error of the correlation energy inperiodic coupled cluster calculations for three-dimensional insulating systemshas been observed to satisfy the inverse volume scaling, even in the absence ofany correction schemes. This is surprising, as simpler theories that utilizeonly a subset of the coupled cluster diagrams exhibit much slower decay of thefinite-size error, which scales inversely with the length of the system. Inthis study, we present a rigorous numerical analysis that explains theunderlying mechanisms behind this phenomenon in the context of coupled clusterdoubles (CCD) calculations, and reconciles a few seemingly paradoxicalstatements with respect to the finite-size scaling. Our findings also haveimplications on how to effectively address finite-size errors in practicalquantum chemistry calculations for periodic systems.

Origin of inverse volume scaling in periodic coupled cluster calculations towards thermodynamic limit