Steinmann, StephanCorminboeuf, Clemence2011-01-242011-01-242011-01-24201110.2533/chimia.2011.240https://infoscience.epfl.ch/handle/20.500.14299/63278WOS:000290699400010Density 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-VV09 also lead to improved results as compared to standard DFT methods, the enhanced performance of dDXDM remains the most impressive.Chimia, special Issue Laureatesdensity functional theorydispersion coefficientsweak interactionstext::journal::journal article::research article