Minimal Basis Iterative Stockholder (MBIS): atoms-in-molecules for force field development

Toon Verstraelen
Center for Molecular Modeling, Ghent University, Gent, Belgique.
Mercredi 8 Juin 2016, 14h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

There is currently a large interest in the development of ab initio force fields that explicitly describe the overlap of electron densities in non-covalent electrostatic interactions. A new atoms-in-molecules (AIM) method is proposed, "Minimal Basis Iterative Stockholder" (MBIS), which drastically simplifies the development of such force fields. It was originally developed as a variant of the iterative Hirshfeld method but it can also be interpreted as an information-theory density fitting technique. MBIS is a result of our long-term interest in defining an AIM method that combines as many desirable features as possible. Besides the simple construction of accurate electrostatic force fields, attractive MBIS features include: broad applicability, no empirical parameters, no need for pre-computed atoms, accurate electrostatic potentials, linear scaling cost, robust atomic charges (for their chemical interpretation) and mathematical elegance. The basic theory of the MBIS method will be presented and several examples and benchmarks will be discussed to illustrate its benefits.