Theory Periodic Electronic Structure Calculations

Rudy Coquet, Kara L. Howard, and DavidJ. Willock 

We finish with a brief look at surface adsorption on oxides of catalytic importance. Among the most challenging problems are those in which redox activity of an oxide is required. 

The periodic approach is not the only one available for atomistic simulations of these materials and we should first mention that much progress has been made in the application of molecular quantum chemical methods using cluster representations of the local structure of oxide materials [1, 2], More recently, this has given way to mixed quantum mechanics/molecular mechanics (QM/MM) calculations. In QM/MM simulations the important region, the active site for catalysis, is represented at a quantum chemical level while the influence of its environment, the extended solid, is represented using the computationally less-demanding atomistic force field approach. This allows complex structures such as metal particles supported on oxides to be tackled [3]. 

However, in this contribution we will concentrate on quantum chemistry calcu-lahons in which the whole simulation is carried out at the quantum chemical level. 

Meta Oxide Catalysis. Edited by S. David Jackson and Justin S. J. Hargreaves Copyright 2009 WILEY-VCH Veriag GmbH Co. KGaA, Weinheim iSBN 978-3-527-31815-5 

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