DFT-Based Pseudopotentials

4 DFT-Based Pseudopotentials. - The model potentials and shape-consistent pseudopotentials as introduced in the previous two sections can be characterized by a Hartree-Fock/Dirac-Hartree-Fock modelling of core-valence interactions and relativistic effects. Now, Hartree-Fock has never been popular in solid-state theory - the method of choice always was density-functional theory (DFT). With the advent of gradient-corrected exchange-correlation functionals, DFT has found a wide application also in molecular physics and quantum chemistry. The question seems natural, therefore Why not base pseudopotentials on DFT rather than HF theory  

This is perfectly possible, indeed, and has been worked out for model potentials ( /, e.g. ref. 107) as well as for shape-consistent pseudopotentials (usually called norm-conserving PP in this context).108-110 In the first case, the main change is to replace the HF core-valence exchange operator in equation (5) 

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