title: A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations.
abstract: By explicitly including fractionally ionic contributions to the polarizability of a many-component system, we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For nonionic systems, our method is comparable in accuracy to existing approaches. However, it offers substantial improvements in ionic solids, e.g., producing better polarizabilities by over 65% in some cases. It has particular benefits for two-dimensional transition metal dichalcogenides and interactions of H2with modified coronenes, ionic systems of nanotechnological interest. It thus offers an efficient improvement on existing approaches, valid for a wide range of systems.
authors.affiliation: Qld Micro- and Nanotechnology Centre, Griffith University , Nathan, Qld 4111, Australia.
authors.forename: Tim
authors.initials: T
authors.lastname: Gould
authors.affiliation: Université de Lorraine , Vandœuvre-lès-Nancy, F-54506, France.|CNRS, CRM2, UMR 7036 , Vandœuvre-lès-Nancy, F-54506, France.
authors.forename: Sébastien
authors.initials: S
authors.lastname: Lebègue
authors.affiliation: Université de Lorraine , Vandœuvre-lès-Nancy, F-54506, France.|CNRS, CRM2, UMR 7036 , Vandœuvre-lès-Nancy, F-54506, France.|Department of General and Inorganic Chemistry, Pannon University , Veszprém H-8201, Hungary.
authors.forename: János G
authors.initials: JG
authors.lastname: Ángyán
authors.affiliation: Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava , Mlynská Dolina, Ilkovičova 6, SK-84215 Bratislava, Slovakia.|Institute of Inorganic Chemistry, Slovak Academy of Sciences , Dúbravská cesta 9, SK-84236 Bratislava, Slovakia.
authors.forename: Tomáš
authors.initials: T
authors.lastname: Bučko