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Intracule functional models. II. Analytically integrable kernels

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


We present, within the framework of intracule functional theory (IFT), a class of kernels whose correlation integrals can be found in closed form. This approach affords three major advantages over other kernels that we have considered previously; ease of implementation, computational efficiency, and numerical stability. We show that even the simplest member of the class yields reasonable estimates of the correlation energies of 18 atomic and 56 molecular systems and we conclude that this kernel...[Show more]

CollectionsANU Research Publications
Date published: 2007-10-10
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2795694


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