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New Light on Chemical Dynamics

Final Report Summary - NEWLIGHT (New Light on Chemical Dynamics)

New theory and computational methods are crucial to unlock the full potential of new ultrafast experiment made possible by new light sources such as the European XFEL in Hamburg and the LCLS in Stanford. This project focuses on ultrafast diffraction imaging, either by X-rays or electrons, and a new intense-laser technique, high harmonic spectroscopy. The distinct advantage of diffraction based techniques is that they allow a direct interpretation of molecular dynamics in terms of the motion of atoms, while the high harmonic spectroscopy is spectacularly sensitive to the electronic changes that accompany chemical transformations and which often govern the outcome of photochemical reactions. In short, these two sets of techniques have the potential to revolutionize our ability to observe and control photochemistry and ultrafast dynamics. In this project, we develop the tools required to interpret these new experiments and develop realistic start-to-finish simulations of the experiments, by adapting cutting-edge techniques from atomic, molecular and optical physics and combining these with state-of-the-art quantum molecular dynamics simulations.
Since the beginning of the project, work has focused on improving the description of elastic scattering by X-rays beyond the independent atom model and developing a complete theoretical framework for the analysis of experiments. This has included the development of new theory, new software, and calculations using advanced ab initio electronic structure codes as well as nonadiabatic quantum molecular dynamics simulations. Throughout, we have maintained and established close links with experimental groups at the cutting edge of new experiments.

The work financed by this research grant has resulted in a new theoretical and computational framework for the analysis of new ultrafast scattering imaging experiments made possible by new light and electron sources. We have played a critical role in the analysis of new pioneering experiments at the LCLS X-ray Free-Electron Laser, and have contributed to the staking out of a new direction in ultrafast imaging. The work has been reported in more than 19 peer-reviewed publications, with several publications featured on the cover of journals and reported extensively in popular and specialist press (including Nature), and has been presented at more than 30 international meetings and seminars. In terms of career development, the researcher is now a permanent member of academic staff at the University of Edinburgh.