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Issue 23, 2008
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Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

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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.

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

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Publication details

The article was received on 19 Mar 2008, accepted on 29 Apr 2008 and first published on 16 May 2008


Article type: Paper
DOI: 10.1039/B804672G
Citation: Phys. Chem. Chem. Phys., 2008,10, 3353-3357
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    Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

    E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H. Werner and H. Stoll, Phys. Chem. Chem. Phys., 2008, 10, 3353
    DOI: 10.1039/B804672G

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