title: Improved Density Dependent Correction for the Description of London Dispersion Forces.
abstract: The Tkatchenko-Scheffler method for calculating dispersion correction to standard density-functional theory, which uses fixed neutral atoms as a reference to estimate the effective volumes of atoms-in-molecule and to calibrate their polarizabilities and dispersion coefficients, fails to describe the structure and the energetics of ionic solids. Here, we propose a more appropriate partitioning, based on the iterative Hirshfeld scheme, where the fractionally charged atomic reference state is determined self-consistently. We show that our new method extends the applicability of the original method in particular to study ionic systems and adsorption phenomena on surfaces of ionic solids.
authors.affiliation: Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University , Mlynská Dolina, SK-84215 Bratislava, Slovakia.|Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84236 Bratislava, Slovakia.|Fakultät für Physik and Center for Computational Materials Science, Universität Wien , Sensengasse, Wien 1090, Austria.
authors.forename: Tomáš
authors.initials: T
authors.lastname: Bučko
authors.affiliation: Université de Lorraine , CRM2, UMR 7036, Vandoeuvre-lès-Nancy, F-54506, France.|CNRS , CRM2, UMR 7036, Vandoeuvre-lès-Nancy, F-54506, France.
authors.forename: Sébastien
authors.initials: S
authors.lastname: Lebègue
authors.affiliation: Fakultät für Physik and Center for Computational Materials Science, Universität Wien , Sensengasse, Wien 1090, Austria.
authors.forename: Jürgen
authors.initials: J
authors.lastname: Hafner
authors.affiliation: Université de Lorraine , CRM2, UMR 7036, Vandoeuvre-lès-Nancy, F-54506, France.|CNRS , CRM2, UMR 7036, Vandoeuvre-lès-Nancy, F-54506, France.
authors.forename: János G
authors.initials: JG
authors.lastname: Ángyán