Local correlation energies of two-electron atoms and model systems
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Author
Huang, Chien-Jung
Umrigar, C.J.
Abstract
We present nearly-local definitions of the correlation energy density, and its potential and kinetic components, and evaluate them for several two-electron systems. This information should provide valuable guidance in constructing better correlation functionals than those in common use. In addition, we demonstrate that the quantum chemistry and the density functional definitions of the correlation energy rapidly approach one another with increasing atomic number.
Date Issued
1997-01
Publisher
Cornell University
Keywords
Previously Published as
http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/97-267
Type
technical report