Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory
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.
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.Attached Files
Published - 1.474506.pdf
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- 68930
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- CaltechAUTHORS:20160708-132354083
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2016-07-09Created from EPrint's datestamp field
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2021-11-11Created from EPrint's last_modified field