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SYMS: Symposium Modern developments in multiphysics materials simulations

SYMS 1: Modern developments in multiphysics materials simulations I

SYMS 1.6: Hauptvortrag

Donnerstag, 28. Februar 2008, 16:30–17:00, A 151

Error-controlled multiscale modeling approaches to surface chemistry and catalysis — •Karsten Reuter — Fritz-Haber-Institut, Faradayweg 4-6, D-14195 Berlin (Germany)

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.