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Resolutions of the Coulomb operator

Varganov, Sergey A.; Gilbert, Andrew T. B.; Deplazes, Evelyne; Gill, Peter M. W.


We discuss a generalization of the resolution of the identity by considering one-body resolutions of two-body operators, with particular emphasis on the Coulomb operator. We introduce a set of functions that are orthonormal with respect to 1∕r₁₂ and propose that the resulting “resolution of the Coulomb operator,” r₁₂⁻¹=∣ϕi><ϕi∣, may be useful for the treatment of large systems due to the separation of two-body interactions. We validate our approach by using it to compute the Coulomb energy of...[Show more]

CollectionsANU Research Publications
Date published: 2008-05-30
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2939239


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