Interatomic Potentials - Why we still need them and how can we improve them

Sir C. Richard A. Catlow

University College London and Cardiff University, United Kingdom


Richard Catlow is developing and applying computer models to solid state and materials chemistry — areas of chemistry that investigate the synthesis, structure and properties of materials in the solid phase. By combining his powerful computational methods with experiments, Richard has made considerable contributions to areas as diverse as catalysis and mineralogy.

His approach has also advanced our understanding of how defects — missing or extra atoms — in the structure of solids can result in non-stoichiometric compounds. Such compounds have special electrical or chemical properties since their contributing elements are present in slightly different proportions to those predicted by chemical formula.

Richard’s work has offered insight into mechanisms of industrial catalysts, especially involving microporous materials and metal oxides. In structural chemistry and mineralogy. Simulation methods are now routinely used to predict the structures of complex solids and silicates, respectively, thanks to Richard’s demonstrations of their power.


Interatomic Potentials - Why we still need them and how can we improve them

We review the respective roles of interatomic potential based and quantum mechanical methods in materials modelling and simulation. We identify classes of simulation, where potential based  methods are still preferred tool. We then discusses their role in modelling complex multiconfigurational systems, where we focus on the topical case of the surface structure of zinc oxide and show how potential and DFT, methods may be effectively used in conjunction. We describe recent developments in hybrid QM/MM techniques and their application to the electronic structures of the polymorphs of titanium dioxide.  Finally, we initiate a discussion as to how potential models may be improved and refined.