Density theorems

Thursday, January 15, 2009 - 11:40am - 12:10pm
Roi Baer (Hebrew University)
On the dogmatic spirit we discuss the issue applicability of
adiabatic functional also in strong high frequency
laser-fields. On the pragmatic side we explain the necessity of
using a TUNED range-separated time-dependent and time
independent density functional theory for difficult systems.
For DFT we bring examples for symmetric cationic radicals, such
as H2+, He2+,
(H2O)2+ and
Saturday, November 1, 2008 - 3:30pm - 4:00pm
Sergei Tretiak (Los Alamos National Laboratory)
Using density functional theory (DFT) and time-dependent DFT
quantum-chemical methodologies, we investigate interplay of electronic
properties and conformational dynamics in several optically active
materials. In quantum dots we explore the role of surface ligands on the
electronic structure and observe strong surface-ligand interactions leading
to formation of hybridized states and polarization effects. This opens new
relaxation channels for high energy photoexcitations. Computations of
Tuesday, September 30, 2008 - 3:50pm - 4:40pm
Axel Becke (Dalhousie University)
The application of conventional GGA, and meta-GGA, density functionals to van der Waals complexes is fraught with difficulties. Conventional functionals do not contain the physics of the dispersion interaction. To make matters worse, the exchange part alone can yield anything from severe over “binding” to severe over repulsion depending on the choice of functional. We rectify these problems by

a) adding a dispersion term with nonempirical C6, C8, and C10 dispersion coefficients (the Becke-Johnson dispersion model),
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