A Density Dependent Dispersion Correction

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-VV09 also lead to improved results as compared to standard DFT methods, the enhanced performance of dDXDM remains the most impressive.

Published in:
Chimia, special Issue Laureates , 65, 4, 240-244

 Record created 2011-01-24, last modified 2018-03-17

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