Ab Initio Multiple Spawning Dynamics

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Todd Martinez is supported by the Theoretical and Computational Chemistry Program to continue development and application of ab initio molecular dynamics, specifically the multiple spawning method. Methodological improvements include addition of tunneling effects, extension to larger molecules, and expansion to coupled cluster electronic structure theory. Specific application areas include the photodynamics and isomerization of butadiene, hexatriene, and stilbene, for direct comparison to ultrafast experiments.The most fundamental and ubiquitous process in organic photochemistry is photoinduced isomerization of molecules. This research can provide the detailed understanding of the electronic mechanism of this process that will be necessary in designing molecular optoelectronic devices.