Density Functional Theory as a Key Approach in Surface Chemistry and Heterogeneous Catalysis

摘要: In the last years Density Functional Theory (DFT) has become most popular method within electronic structure calculations, and this is especially true in field of applications to heterogeneous catalysis. chapter, we introduce theoretical foundations quantum mechanical many electron problem. This followed by an introduction DFT containing initial theorems, different approximations exchange correlation functional basics current computational implementations. We furthermore discuss various types questions catalysis illustrate them examples from research. These range probing potential energy surface find ground state geometries calculating wave-function related properties like scanning tunneling microscopy-images or NMR-spectra simulations realistic experimental conditions framework ab initio molecular dynamics calculations. conclude chapter giving our perspectives on future developments calculations with a focus domain