Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

Abstract

We introduce local and density fitting approximations into a hybrid approach which couples short-range density functionals with long-range wave-functions. The use of density fitting methods within the local-correlation approximation makes it possible to tackle bigger systems than without these methods, so that we are now able to treat systems of biological interest within the DFT/ab initio scheme. In first benchmark calculations, we apply it to the S22 database of Hobza and co-workers for binding energies of weakly bound molecular clusters.