Issue 39, 2007

Intracule functional models: I. Angle-corrected correlation kernels

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.

Graphical abstract: Intracule functional models: I. Angle-corrected correlation kernels

Article information

Article type
Paper
Submitted
22 Jun 2007
Accepted
23 Jul 2007
First published
13 Aug 2007

Phys. Chem. Chem. Phys., 2007,9, 5340-5343

Intracule functional models: I. Angle-corrected correlation kernels

E. E. Dumont, D. L. Crittenden and P. M. W. Gill, Phys. Chem. Chem. Phys., 2007, 9, 5340 DOI: 10.1039/B709513A

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