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Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory

Chan, Garnet K-L. and Tozer, David J. and Handy, Nicholas C. (1997) Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory. Journal of Chemical Physics, 107 (5). pp. 1536-1543. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20160708-132354083

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Abstract

We compute molecular Hartree-Fock-Kohn-Sham correlation potentials from ab initiocoupled-cluster densities via a modified Zhao, Morrison and Parr [Phys. Rev. A, 50, (1994) 2138] scheme involving exact exchange. We examine the potential for several small systems, and observe complex structure. By fitting a functional expansion to our potentials we obtain a closed-shell functional which is an improvement over other pure correlationfunctionals in Hartree-Fock-Kohn-Sham calculations. The leading term in our functional is dependent on the number of electrons. Our results lead us to question the utility of correlation defined within the Hartree-Fock-Kohn-Sham scheme, and to consider alternative partitionings of the exchange-correlation energy.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.474506DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/107/5/10.1063/1.474506PublisherArticle
ORCID:
AuthorORCID
Chan, Garnet K-L.0000-0001-8009-6038
Additional Information:© 1997 American Institute of Physics. Received 2 April 1997; accepted 23 April 1997. We acknowledge Professor W. Kutzelnigg for encouraging us to include exact exchange in the ZMP theory. We also acknowledge R. Daniel and J. Wei for interesting discussions, and Dr. V. E. Ingamells for supplying the ZMP code.
Issue or Number:5
Record Number:CaltechAUTHORS:20160708-132354083
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160708-132354083
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68930
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:09 Jul 2016 04:59
Last Modified:03 Oct 2019 10:17

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