Intracule functional models. II. Analytically integrable kernels

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

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    28 Citations (Scopus)

    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.

    Original languageEnglish
    Article number141103
    JournalJournal of Chemical Physics
    Volume127
    Issue number14
    DOIs
    Publication statusPublished - 2007

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