Existence of a type of optimal norm-conserving pseudopotentials for Kohn-Sham models (Q311089)

Energy functionals which are used for the description of valent-electron states in many-electron atoms, in the framework of the Kohn-Sham theory are usually introduced on the ad hoc basis. In this work, the authors aim to develop a rigorous mathematical framework to select the energy functionals on the basis of some optimality criteria, instead. The analysis is chiefly developed adopting the functionals suggested by the Hartree-Fock approximation.