Evaluation of <S2> in density functional theory |
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Authors: | Cohen Aron J Tozer David J Handy Nicholas C |
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Institution: | Department of Chemistry, Duke University, North Carolina 27708, USA. |
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Abstract: | The evaluation of 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 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 is then proposed and investigated. |
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