Intracule Functional Models II. Analytically integrable kernels

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dc.contributor.authorDumont EE
dc.contributor.authorGill PMW
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-23T00:57:37Z
dc.date.available2023-03-23T00:57:37Z
dc.date.issued2007en
dc.date.updated2023-02-13T02:49:09Z
dc.description.abstractWe 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. © 2007 American Institute of Physics.en
dc.identifier.citationCrittenden DL, Dumont EE, Gill PMW (2007). Intracule Functional Models II. Analytically integrable kernels. Journal of Chemical Physics. 127(14). 141103-.en
dc.identifier.doihttp://doi.org/10.1063/1.2795694
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10092/105283
dc.languageeng
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subject.anzsrc02 Physical Sciencesen
dc.subject.anzsrc03 Chemical Sciencesen
dc.subject.anzsrc09 Engineeringen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryen
dc.titleIntracule Functional Models II. Analytically integrable kernelsen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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