A numerical study of the extended Kohn-Sham ground states of atoms (Q1789235)

The authors are concerned with extended Kohn-Sham models for atoms subjected to cylindrically symmetric external potentials. They recall some mathematical formulations of the extended Kohn-Sham model, and some theoretical results about the reduced Hartree-Fock (rHF) model and the local density approximation (LDA) model of ground states of an isolated atom, as well as the case of an atom subjected to cylindrically symmetric external potential. Then, they provide the discretization method (variational formulation and finite element spaces) and the (iterative) algorithms they use in order to calculate numerically the ground state density matrices along with the the ground state energy and the lowest eigenvalues of the associated Kohn-Sham operator. A lot of numerical experiments are carried out and the numerical outcomes are interpreted in physical terms.