title: From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems.
abstract: In this paper we present a technique for finding an appropriate parameterization of ultrasoft pseudopotentials for modeling mixed-valence materials. For the example of hexacyanometallate molecular building blocks, we show how ionic cluster calculations can be used to determine a set of parameters for the metal centers. Pseudopotentials chosen in such a way are then shown to be suitable for periodic calculations of the corresponding mixed-valence materials (e.g., Prussian Blue).
authors.affiliation: Ceramic Membrane Centre The Pore, DelftChemTech, Delft University of Technology, Julianalaan 136, 2628, BL, Delft, The Netherlands. J.C.Wojdel@tnw.tudelft.nl
authors.forename: Jacek C
authors.initials: JC
authors.lastname: Wojdeł
authors.forename: Stefan T
authors.initials: ST
authors.lastname: Bromley
mesh_terms: D005295:Ferrocyanides / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D005295:Ferrocyanides; C000170:ferric ferrocyanide