title: Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction.
abstract: Previous density functional dispersion corrections to density functional theory lead to an unphysical description of metallic systems, as exemplified by alkali and alkaline earth compounds. We demonstrate that it is possible to remedy this limitation by including screening effects into the form of interacting smeared-out dipoles in the many-body expansion of the interaction. Our new approach, called the coupled fluctuating smeared dipole model, describes equally well noncovalent systems, such as molecular pairs and crystals, and metallic systems.
authors.forename: Won June
authors.initials: WJ
authors.lastname: Kim
authors.forename: Minho
authors.initials: M
authors.lastname: Kim
authors.forename: Eok Kyun
authors.initials: EK
authors.lastname: Lee
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Sébastien
authors.initials: S
authors.lastname: Lebègue
authors.forename: Hyungjun
authors.initials: H
authors.lastname: Kim