U.S.-Argentina Cooperative Research: Non-Adiabatic Effects in Molecular Dynamics

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9512919 Hagedorn George Hagedorn of VA Polytechnic Institute, a mathematical physicist, will team up with two Argentineans from the Universidad Nacional de Cordoba, Guido Raggio in chemical physics and Roberto Fernandez in statistical mechanics, to study and improve existing algorithms used for computing non adiabatic effects in certain quantum-mechanical systems. They will also apply mathematical and numerical approaches to the study of these same phenomena. The work will analyze surface-hopping techniques in a study centered on collisions and other interactions between two systems of widely different mass. The investigators will try to supply a rigorous mathematical basis for computational techniques used in these studies, and will also search for new or improved algorithms related to the surface-hopping techniques. The problems addressed are important conceptual ones in theoretical physics. Results may come in the theory, the development of techniques, and in the understanding of the systems studied. The collaboration is a new one for the three researchers and will include a graduate student from VA Polytechnic. ****