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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. doi:10.1063/1.474506.

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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.

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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
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68930
Deposited By: Donna Wrublewski
Deposited On:09 Jul 2016 04:59
Last Modified:11 Nov 2021 04:06

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