An implementation of the atoms in molecules theory to the FPLAPW method Original Research Article

The “atoms in molecules” theory (AIM) is very useful to extract significant information from the electronic density, ρ(r). In the present paper, we show the implementation in WIEN 97 of some algorithms to determine the main elements of this novel theory (critical points of ρ(r), bond paths, crystal graphs, interatomic surfaces, atomic basins and atomic properties). WIEN 97 program is one successful implementation of the full-potential linearized augmented-plane wave method (FPLAPW), which allows most accurate calculations of the electronic density of crystals and surfaces using density functional theory. In order to illustrate those algorithms, they were applied to Pt and PtS bulk as two selected examples.