  Recently, a new connection between density functional theory and kinetic
theory has been proposed. In particular, it was shown that the Kohn-Sham (KS)
equations can be reformulated as a macroscopic limit of the steady-state
solution of a suitable single-particle kinetic equation. By using a discrete
version of this new formalism, the exchange and correlation energies of simple
atoms and the geometrical configuration of the methane molecule were calculated
accurately. Here, we discuss the main ideas behind the lattice kinetic approach
to electronic structure computations, offer some considerations for prospective
extensions, and also show additional numerical results, namely the geometrical
configuration of the water molecule.
