title: A density dependent dispersion correction.
abstract: Density functional approximations fail to provide an accurate treatment of weak interactions. More recent, but not readily available functionals can lead to significant improvements. A simple alternative to correct for the missing weak interactions is to add, a posteriori, an atom pair-wise dispersion correction. We here present a density dependent dispersion correction, dDXDM, which dramatically improves the performance of popular functionals (e.g., PBE-dDXDM or B3LYP-dDXDM) for a set of 145 systems featuring both inter- and intramolecular interactions. Whereas the highly parameterized M06-2X functional, the long-range corrected LC-BLYP and the fully non-local van der Waals density functional rPW86-W09 also lead to improved results as compared to standard DFT methods, the enhanced performance of dDXDM remains the most impressive.
authors.affiliation: Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne.
authors.forename: Stephan N
authors.initials: SN
authors.lastname: Steinmann
authors.forename: Clémence
authors.initials: C
authors.lastname: Corminboeuf
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D006838:Hydrocarbons / Q000737:chemistry; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D009842:Oligopeptides / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D006838:Hydrocarbons; D009842:Oligopeptides