Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?
Ilias Magoulas; Karthik Gururangan; Piotr Piecuch; J. Emiliano Deustua; Jun Shen · 2021 · arXiv
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract (excerpt)
The short answer to the question in the title is 'no'. We identify classes of truncated configuration interaction (CI) wave functions for which the externally corrected coupled-cluster (ec-CC) approach using the three-body ($T_{3}$) and four-body ($T_{4}$) components of the cluster operator extracted from CI does not improve the results of the underlying CI calculations. Implications of our analysis, illustrated by numerical examples, for the ec-CC computations using truncated and selected CI methods are discussed. We also introduce a novel ec-CC approach using the $T_{3}$ and $T_{4}$ amplitud
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Metadata source: arXiv