COLL 10 |
| A materials science modeling that is based on understanding, predictive, and applicable to a wide range of realistic conditions requires to cover a wide range of length and time scales. Electronic structure theory deals with the finest scale and is thus the base for such a multiscale modeling of materials properties and functions. First-principles statistical mechanics and continuum mechanics techniques represent the next levels that build on this basis. Using examples from heterogeneous catalysis I will demonstrate the approach using density-functional theory, kinetic Monte Carlo and rate equation theory to treat the electronic, statistical and continuum levels, respectively. I will discuss the need for error-controlled links between the levels, e.g. using sensitivity analyses, as well as an approach to address binding interactions that challenge present-day exchange-correlation functionals. |
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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 |