Ab Initio Multiple Spawning Dynamics

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Todd Martnez of the University of Illinois at Urbana-Champaign is supported by the Theoretical and Computational Chemistry program to carry out research for further development of the ab initio multiple spawning dynamics (AIMS) method which Martinez developed with prior NSF support. The work proposed is focused on (1) improving the electronic structure and dynamics methods involved in AIMS; (2) extending the AIMS method to larger molecules and condensed phases without resorting to semiempirical techniques; and (3), applying the AIMS method to photoisomerization and excited state proton transfer in condensed phases. The work is having a broader impact through the advancement of capabilities for molecular simulation of excited state dynamics and is expected to be of utility in the design of photochromic switches and light-driven molecular machines. In addition, the PI is extensively involved in numerous science education and outreach activities that are enhanced by this research. Notable among these efforts are his activities in recruiting students from Puerto Rico for graduate study at Illinois.