Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory

Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak +1

The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulate…