An implementation of meta-GGA type of density functionals

PHYS 582

Federico Zahariev, federico@si.msg.chem.iastate.edu, Sarom Sok, ssok1@iastate.edu, and Mark S. Gordon, mark@si.msg.chem.iastate.edu. Ames Laboratory USDOE and Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA IA 50011
Density functionals with an explicit orbital dependence pose a challenge for the calculation of functional derivatives. The existing workaround from the ground-state DFT is extended to the linear-response TDDFT. Benchmarking calculations of different Meta-GGAs currently existing in the literature are presented as well.
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008