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Journal articles
Local and density fitting approximations within the shortrange/longrange 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.
https://hal-upec-upem.archives-ouvertes.fr/hal-00769192
Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Saturday, December 29, 2012 - 12:28:02 PM
Last modification on : Saturday, January 15, 2022 - 4:10:54 AM
Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Saturday, December 29, 2012 - 12:28:02 PM
Last modification on : Saturday, January 15, 2022 - 4:10:54 AM
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