title: Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue.
abstract: Density functional theory and Bader's atoms-in-molecules theory share the same primary ingredient: the electron density, which is the fundamental physical observable in quantum chemistry. In this paper, we elaborate on the decomposition of the Kohn-Sham molecular energy in terms of Bader's partition, discussing how Pendás' Interacting Quantum Atoms framework could be adapted to a DFT context. Besides, another bridge between these two theories is built through a general formalism able to generate new local descriptors from any second-order density gradient expansion. These approaches are then applied to two classes of intramolecular bonds: between two electronegative atoms and intramolecular hydrogen bonds, illustrating how fruitful a dialog between both theories can be.
authors.affiliation: Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére 76821 Mont St Aignan, Cedex, France. vincent.tognetti@univ-rouen.fr.
authors.forename: Vincent
authors.initials: V
authors.lastname: Tognetti
authors.forename: Laurent
authors.initials: L
authors.lastname: Joubert