Kohn-Sham formalism, description

The description of the photoionization process by means of a method based on the Density Functional Theory (DFT) is reviewed. The present approach is based on a basis set expansion in B-spline functions, which are particularly suited to deal with the boundary conditions of the continuum states. Both Kohn-Sham (KS) and its extension to the Time Dependent (TD-DFT) formalism are considered. The computational aspects of the method are described the implementations for atoms, for molecules in One Centre Expansion (OCE) and for molecules with the Linear Combination of Atomic Orbital (LCAO) scheme. The applications of the method are discussed, from atoms to large fullerenes, with comparison with available experimental data. 

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