Existence of minimizers for Kohn-Sham models in quantum chemistry (Q1044397)

The so-called density functional theory (DFT) has been introduced to derive computing approximations of ground state electronic energies and densities in chemistry, materials science, biology and nanosciences. A large number of methods have been contributed to improve the basic theory, and all of them are facing problems which occur with nonlinearity, non-convexity and loss of compactness at infinity. In the present paper, one proves the existence of a minimizer for the extended Kohn-Sham LDA (local density approximation) model, as well as for the two-electron standard and extended Kohn-Sham GGA (generalization gradient approximation) model. The mathematical analysis is restricted to closed-shell, spin-unpolarized models