345 Applications of DFT+X in Catalysis II
345 Applications of DFT+X in Catalysis II
Tuesday, November 5, 2013: 3:15 PM
Yosemite B (Hilton)
Description:
The localized density and generalized gradient
approximations used in many exchange correlation functionals have
known limitations in modeling highly correlated systems, systems where
van der Waals forces are important, and systems where there are
oxidation state changes and localized electrons. These limitations
affect the accuracy and suitability of density functional theory in
some areas of catalysis. A variety of approaches are being developed
to mitigate the limitations including DFT+D methods to include
dispersion, and DFT+U and hybrid functionals that can address electron
localization and correlation limitations. This session solicits
contributions that utilize these methods for applications in
catalysis.
Sponsor:
Catalysis and Reaction Engineering Division
Chair:
Co-chairs:

See more of this Group/Topical: Catalysis and Reaction Engineering Division