A discrete approach for solving the variation problem of the density functional theory in real space

Abstract

The author has developed a method of solving the variation problem of the density
functional theory within the framework of the orbital-free approach with the generalized gradient
approximation. The method is based on calculating the exchange -correlation potential using
an iterative procedure. Test calculations for two-atom systems have shown that our approach
allows the coupling energy of atoms and equilibrium interatomic distance in dimers to be found
with about the same accuracy as the Kohn-Sham method, but much faster.