Resolutions of the Coulomb operator

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

doi:10.1063/1.2939239

Resolutions of the Coulomb operator

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

Research output: Contribution to journal › Article › peer-review

32 Citations (Scopus)

Abstract

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 large systems of point charges.

Original language	English
Article number	201104
Journal	Journal of Chemical Physics
Volume	128
Issue number	20
DOIs	https://doi.org/10.1063/1.2939239
Publication status	Published - 2008

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AU - Deplazes, Evelyne

AU - Gill, Peter M.W.

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AB - 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 large systems of point charges.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 20

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ER -

Resolutions of the Coulomb operator

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