Formal and Computational Studies in Molecular Dynamics

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Don Kouri of the University of Houston is supported by the Theoretical and Computational Chemistry Program for formal and computational studies focusing on the time-independent wave packet reactant-product decoupling (TIW-RPD) approach to reactive scattering and on the exploration of the use of distributed approximating functionals (DAFs). TIW-RPD methods will be used to develop and test approximations for enlarging the range of reactive systems for which reliable cross sections can be computed. DAFs will be explored for use in multi-resolution analysis with likely applications in digital signal processing. Development and applications of an algorithm for constructing sufficiently accurate quantum potentials to enable the direct solution of the Bohmian dynamics equations will be pursued, with the goal of enabling the method to be applied to three-dimensional reactive atom-diatom scattering calculations. The development and application of new mathematical and computational methods for formulating and solving fundamental quantum mechanical equations is relevant to molecular collision dynamics, and consequently to all chemical reactions. Research in such a highly specialized area can lead to more general impacts. For example, data compression arises in all areas of science, engineering, and medicine. It is especially important in chemical problems such as reducing the amount of data needed to fit potential energy surfaces, and reducing the number of grid points needed to solve differential equations. Tools developed for treating reactive scattering are now showing promise for medical and geophysical imaging, and digitization in communications.