Frozen density embedding with hybrid functionals

Data di pubblicazione: 28 Ott 2010

RivistaFonte dati: ARCHIVIO

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 …

Editore
American Institute of Physics
Fonte
The Journal of chemical physics
ID archivio
ef0c90b80e5aa1c98abe16a6fde96271
Riferimenti
Volume: 133 Issue: 16 Pages: 164111