TITLE

The evaluation of ≤S⁁2> in density functional theory (DFT) is considered. Wang et al. [J. Chem. Phys. 102, 3477 (1995)] have derived an approximate, local density expression for and in the present study the

AUTHOR(S)
Cohen, Aron J.; Tozer, David J.; Handy, Nicholas C.
PUB. DATE
June 2007
SOURCE
Journal of Chemical Physics;6/7/2007, Vol. 126 Issue 21, p214104
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The evaluation of ≤S⁁2> in density functional theory (DFT) is considered. Wang et al. [J. Chem. Phys. 102, 3477 (1995)] have derived an approximate, local density expression for <<⁁2> and in the present study their formula is evaluated using densities from unrestricted Hartree-Fock (UHF) and a range of DFT exchange-correlation functionals. The results are compared with those obtained by evaluating the conventional UHF expression using the Kohn-Sham orbitals, which is appropriate for the noninteracting system. A generalized gradient approximation for ≤S⁁2> is then proposed and investigated
ACCESSION #
25365794

 

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