Intracule functional models: I. Angle-corrected correlation kernels

Elise E. Dumont; Deborah L. Crittenden; Peter M.W. Gill

doi:10.1039/b709513a

Intracule functional models: I. Angle-corrected correlation kernels

Elise E. Dumont, Deborah L. Crittenden, Peter M.W. Gill^*

^*Corresponding author for this work

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

20 Citations (Scopus)

Abstract

We explore the merits of applying a simple angle-dependent correction to the correlation kernel within the framework of Hartree-Fock-Wigner theory. Based on numerical results for the first eighteen atoms, we conclude that such a correction offers a significant improvement over the action kernel that we and others have explored previously.

Original language	English
Pages (from-to)	5340-5343
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	9
Issue number	39
DOIs	https://doi.org/10.1039/b709513a
Publication status	Published - 2007

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abstract = "We explore the merits of applying a simple angle-dependent correction to the correlation kernel within the framework of Hartree-Fock-Wigner theory. Based on numerical results for the first eighteen atoms, we conclude that such a correction offers a significant improvement over the action kernel that we and others have explored previously.",

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AB - We explore the merits of applying a simple angle-dependent correction to the correlation kernel within the framework of Hartree-Fock-Wigner theory. Based on numerical results for the first eighteen atoms, we conclude that such a correction offers a significant improvement over the action kernel that we and others have explored previously.

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Intracule functional models: I. Angle-corrected correlation kernels

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