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Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering

submitted on 26.04.2020, 12:36 and posted on 27.04.2020, 13:17 by Jonathon Misiewicz, Justin Turney, Henry Schaefer
Reduced density matrix cumulants play key roles in the theory of both reduced density matrices and multiconfigurational normal ordering, but the underlying formalism has remained mysterious. We present a new, simpler generating function for reduced density matrix cumulants that is formally identical to equating the coupled cluster and configuration interaction ansätze. This is shown to be a general mechanism to convert between a multiplicatively separable quantity and an additively separable quantity, as defined by a set of axioms. It is shown that both the cumulants of probability theory and reduced density matrices are entirely combinatorial constructions, where the differences can be associated to changes in the notion of "multiplicative separability'' for expectation values of random variables compared to reduced density matrices. We compare our generating function to that of previous works and criticize previous claims of probabilistic significance of the reduced density matrix cumulants. Finally, we present the simplest proof to date of the Generalized Normal Ordering formalism to explore the role of reduced density matrix cumulants therein.


Molecular Electronic Structure Theory: Methods and Applications

Directorate for Mathematical & Physical Sciences

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University of Georgia


United States

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Initial submission.