A Density Dependent Dispersion Correction

• Published in: Chimia, special Issue Laureates, vol. 65, num. 4, p. 240-244
• Publication date: 2011

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.

Keywords: density functional theory, dispersion coefficients, weak interactions

Reference

• EPFL-ARTICLE-162525
• doi:10.2533/chimia.2011.240
• View record in Web of Science

Record created on 2011-01-24, modified on 2017-05-12