An implementation of the Interacting Quantum Atoms method for crystals is presented.
A rigorous definition of intrinsic bond strength based on the partitioning of a molecule into real‐space fragments is presented. Using the domains provided by the quantum theory of atoms‐in‐molecules (QTAIM) together with the interacting quantum …
Interatomic exchange‐correlation energies correspond to the covalent energetic contributions to an interatomic interaction in real space theories of the chemical bond, but their widespread use is severely limited due to their computationally …
While the modern theory of the insulating state shows that the conducting or insulating properties of a system can be extracted solely from the ground state properties via the so-called localization tensor (LT), no chemical reading of this important …