Klein 9504076 The object of this proposal is to apply Car-Parrinello ab initio molecular dynamics to proton conducting systems in which water predominately determines the protonic environment. The focus of this research will be the development of new methodology in order to make ab initio simulations of large systems for long time scales feasible. New multiple time scale techniques for Car-Parrinello calculations will be explored and implemented on scalable architecture machines as a means of simultaneously increasing both time scale and the system size. In addition, classical Car-Parrinello will be combined with centroid and staging path integral molecular dynamics methods in order to go beyond the approximation of classical nuclear dynamics and obtain semi-classical quantum dynamics of the diffusing proton on the ground state Born-Oppenheimer surface.
