Random phase approximation correlation energies with exact Kohn-Sham exchange

Andreas Hesselmann (1) , Andreas Goerling (2)

1 Lehrstuhl fuer Theoretische Chemie
2 Lehrstuhl fuer Theoretische Chemie

The random phase approximation (RPA) correlation energy is expressed in terms of the exact local Kohn-Sham (KS) exchange potential and corresponding adiabatic and nonadiabatic exchange kernels for density-functional reference determinants. The approach naturally extends the RPA method in which, conventionally, only Coulomb interactions are included. By comparison with the coupled cluster singles doubles with perturbative triples method it is shown for a set of small molecules that the new RPA method based on KS exchange yields correlation energies more accurate than RPA on the basis of Hartree-Fock exchange.

Mots clés: Physical Sciences

Andreas Hesselmann, Andreas Goerling. Random phase approximation correlation energies with exact Kohn-Sham exchange. Molecular Physics, 2010, 108 (03-04), pp.359-372. ⟨10.1080/00268970903476662⟩. ⟨hal-00580676⟩