Functional Theory and Transition Metal Oxides, Ewa Broclawik

Density Functional Theory and Transition Metal Oxides Ewa Broclawik 

Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 4, 30-239 Cracow, Poland 

Transition metal oxides are the systems which make a challenge to any quantum chemical theory. Thus their theoretical investigation constitute an excellent benchmark for Density Functional Theory in both aspects methodological and practical one. Two transition metal oxide molecules are considered here in detail, VO and MoO, with emphasis put on their electronic structure, spectroscopic properties and metal - oxygen bonding features. Applicability of DFT to various electronic states is discussed and the quality of results within various computational schemes is examined. 

On the other hand, the theory based on a direct physical quantity which would be experimentally measurable and would not require purely mathematical constructs was highly desirable and longed for. It is the electron density which is the first important 

The tendency to retain one-particle features m tne intnnsicaly many-body approach lead to famous Kohn and Sham one-particle equations [2] which pushed the Density Functional Theory towards a form conforming to the spirit of traditional quantum chemistry. By no means, however, became the DFT just a new language and a new formulation of the old concepts in electronic structure description. It is by definition the many-body theory based on many-body property of the system, the electron density in the physical, 3-dimensional space. The immediate consequence is the explicit inclusion of electron correlation into the theory. The entire many-body problem, however, has been transformed to the exchange-correlation functional which is known only up to quite serious approximations. 

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