Theoretical and Computational Studies of Molecular Dynamics

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Joel Bowman of Emory University is supported by an award from the Chemical Theory, Models and Computational Methods program to develop fully-flexible potential energy surface and dipole moment surfaces for water, based on the highest level of ab initio theory. This predictive model for water uses the most accurate two-body and three-body interactions that are obtained and represented using novel mathematical representations having the property that they are invariant with respect to permutation of the identical H atoms. This potential and dipole moment surface is used to predict the quantum properties of water and ices including their infrared spectra, their response to external electric fields and general interactions with solutes. The properties of the hydrated proton, a notoriously challenging problem, is being studied in detail. In terms of broader impacts, the results of this research are applicable to the many ways that water affects the health and wellbeing of society. The software to perform quantum vibrational calculations for pure water and mixed solvent-solute systems will be made freely available to the scientific community through a website. The database of roughly 40 000 three-water molecule ab initio energies will be also be made available to the community for purposes of developing efficient mathematical representations of this data as well as testing a variety of approximate electronic structure methods. A workshop on the software will bring together researchers, especially younger ones, from both theoretical and experimental backgrounds. Workshop and research results will be communicated to the public via a website.