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- W4363671712 abstract "Coupled cluster theory is considered to be the ``gold standard'' ansatz of molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating systems has been observed to satisfy the inverse volume scaling, even in the absence of any correction schemes. This is surprising, as simpler theories that utilize only a subset of the coupled cluster diagrams exhibit much slower decay of the finite-size error, which scales inversely with the length of the system. In this study, we present a rigorous numerical analysis that explains the underlying mechanisms behind this phenomenon in the context of coupled cluster doubles (CCD) calculations, and reconciles a few seemingly paradoxical statements with respect to the finite-size scaling. Our findings also have implications on how to effectively address finite-size errors in practical quantum chemistry calculations for periodic systems." @default.
- W4363671712 created "2023-04-11" @default.
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- W4363671712 date "2023-04-06" @default.
- W4363671712 modified "2023-10-16" @default.
- W4363671712 title "Origin of inverse volume scaling in periodic coupled cluster calculations towards thermodynamic limit" @default.
- W4363671712 doi "https://doi.org/10.48550/arxiv.2304.03330" @default.
- W4363671712 hasPublicationYear "2023" @default.
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