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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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Article information


Submitted
19 Mar 2008
Accepted
29 Apr 2008
First published
16 May 2008

Phys. Chem. Chem. Phys., 2008,10, 3353-3357
Article type
Paper

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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