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American Institute of Physics, The Journal of Chemical Physics, 14(127), p. 141103

DOI: 10.1063/1.2795694

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Intracule functional models. II. Analytically integrable kernels

Journal article published in 2007 by Deborah L. Crittenden, Elise E. Dumont ORCID, Peter M. W. Gill
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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 class will prove useful in the development of future IFT models.