First-principles electronic structure theory provides a route to accurate descriptions of bond breaking, polarization, charge transfer, and other large electronic rearrangements. On-the-fly nuclear dynamics and thermodynamic sampling on these potential energy surfaces, in turn, provides a route to simulating and understanding dynamical chemical events.In this presentation, a series of new approaches to the interface between these two halves of ab initio chemical dynamics is discussed. In particular, approaches that exploit the inner workings of electronic structure methods for better and faster dynamics are presented. These approaches are not applicable to single calculations but are, instead, specifically tailored for the simulation of chemical motion. Examples include multiple-timestep AIMD, as well as new techniques for the simulation of quantum mechanical nuclear motion. Applications to reactions of ions and radicals in large systems demonstrate the power of these new methods.

Exploring the interface of electronic structure theory and chemical dynamics

248th National Meeting (2014)

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