Scattering experiments that use X-ray Free-Electron Lasers (XFELs) provide new and exciting opportunities for the study of ultrafast photochemical and photophysical processes. We present simulations of nonresonant ultrafast x-ray scattering from a molecular wavepacket and examine the components that contribute to the total scattering signal [1,2]. The simulations demonstrate how the elastic component, which can be used to determine the spatiotemporal structural dynamics of the molecule, also carries an imprint of the electronic structure, and shows that coherent interferences play an important role in depicting electron dynamics in the scattering signal. As part of the talk, we will examine the numerical tools used to calculate the elastic, inelastic, and coherent mixed matrix elements , and take a brief look at some recent experimental advances that our group has been involved in [4,5].
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