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Density Cumulant Functional Theory

Authors: Werner, Kutzelnigg;

Density Cumulant Functional Theory

Abstract

Starting point is the energy expectation value as a functional of the one-particle density matrix γ and the two-particle density cumulant λ2. We decompose γ into a best idempotent approximation κ and a correction τ, that is entirely expressible in terms of λ2. So we get the energy E as a functional of κ and λ2, which can be varied independently. Approximate n-representability conditions, derived by perturbation theory are imposed on the variation of λ2. A nonlinear system of equations satisfied by λ2 is derived, the linearized version of which turns out to be equivalent to the coupled electron-pair approximation, variant zero. The start for κ is Hartree-Fock, but κ is then updated to become the best idempotent approximation of γ. Relations to density matrix functional theory and Kohn-Sham type density functional theory are discussed.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
58
Top 10%
Top 10%
Top 10%
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