COLL 12 |
| Semilocal density functionals use point information of orbitals and electron density to determine exchange and correlation. They have greatly enhanced our understanding of molecular and solid-state systems. However, their failures are also well documented. In the last ten years, a new generation of "hybrid" functionals containing a portion of non-local Hartree-Fock type exchange has changed the accuracy paradigm in molecular quantum chemistry. Solid state systems pose additional challenges. The HSE (Heyd-Scuseria-Ernzerhof) functional uses a screened Coulomb potential for exchange that yields a balanced description of insulators, semiconductors, and metals, substantially improving predictions of their structure and bonding. This talk will address recent progress on this front and present prototypical examples relevant to catalysis modeling. |
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Electronic Structure Modeling of Heterogeneous Catalysis
9:00 AM-12:00 PM, Sunday, August 19, 2007 BCEC -- 152, Oral
Division of Colloid & Surface Chemistry |