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research article

A Density Dependent Dispersion Correction

Steinmann, Stephan  
•
Corminboeuf, Clemence  
2011
CHIMIA

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.

Chimia, special Issue Laureates

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Type
research article
DOI
10.2533/chimia.2011.240
Web of Science ID

WOS:000290699400010

Author(s)
Steinmann, Stephan  
Corminboeuf, Clemence  
Date Issued

2011

Published in
CHIMIA
Volume

65

Issue

4

Start page

240

End page

244

Subjects

density functional theory

•

dispersion coefficients

•

weak interactions

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
January 24, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/63278
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