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The Kohn–Sham equations with constrained electron density are extended to hybrid exchange-correlation (XC) functionals. We derive the frozen density embedding generalized Kohn–Sham (FDE-GKS) scheme which allows to treat the nonlocal exact-exchange in the subsystems. For practical calculations we propose an approximated version of the FDE-GKS in which the nonadditive exchange potential is computed at a semilocal level. The proposed method is applied to compute the ground-state electronic properties of small test systems and selected DNA base pairs. The results of calculations employing the hierarchy of XC functionals BLYP/B3LYP/BHLYP and PBE/PBE0 are presented, in order to analyze the effect of nonlocal exchange contributions, and compared with reference coupled-cluster singles and doubles results. We find that the use of hybrid functionals leads to a significant improvement in the …
American Institute of Physics
Publication date: 
28 Oct 2010

S Laricchia, E Fabiano, F Della Sala

Biblio References: 
Volume: 133 Issue: 16 Pages: 164111
The Journal of chemical physics