Excitations from time-dependent density functional theory: Good, bad, and ugly

PHYS 68

Kieron Burke, kieron@uci.edu, Department of Chemistry, University of California, Irvine, 1102 Natural Sciences 2, Irvine, CA 92697
I will review the present state-of-the-art of TDDFT calculations of excitations of molecules. I will discuss where it comes from, why it (often) works, how well it works, and known limitations and failures. I may emphasize using TDDFT for electron-molecule scattering.
 

Excited Electronic States in Chemistry and Biology: Theory and Experiment
1:20 PM-4:50 PM, Sunday, August 19, 2007 BCEC -- 160A, Oral

Division of Physical Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007