Polarizable force-fields for oxides (including water)

Sandro Scandolo (ICTP, Trieste, Italy), Paul Tangney, Nicola Seriani, Calos Pinilla, Otto Gonzalez, and Ali Hassanali

Accurate force-fields parameterized on ab initio calculations are a promising way to extend the size and time constraints of ab initio simulations. Extensive work on polarizable models for oxides has shown that accurate potentials can be constructed that reproduce faithfully the ab initio results on homogeneous bulk phases. Compounds studied so far include SiO₂, MgO, MgSiO₃, TiO₂, and water. The force-field developed for water is all-atom, dissociable, and capable of describing with reasonable accuracy also the dissociated state.