Intense X-ray pulses from free-electron lasers can trigger ultrafast electronic, structural and magnetic transitions in solid materials, within a material volume which can be precisely shaped through adjustment of X-ray beam parameters. This opens unique prospects for material processing with X rays. However, any fundamental and applicational studies are in need of computational tools, able to predict material response to X-ray radiation. Here we present a dedicated computational approach developed to study X-ray induced transitions in a broad range of solid materials, including those of high chemical complexity. The latter becomes possible due to the implementation of the versatile density functional tight binding code DFTB+ to follow band structure evolution in irradiated materials. The outstanding performance of the implementation is demonstrated with a comparative study of XUV induced graphitization in diamond.

Beijing Computational Science Research Center Beijing 100193 China

Bremen Center for Computational Materials Science Universitaet Bremen Am Fallturm 1 28359 Bremen Germany

Center for Free Electron Laser Science CFEL Deutsches Elektronen Synchrotron DESY Notkestr 85 22607 Hamburg Germany

European XFEL 22869 Schenefeld Germany

Institute of Nuclear Physics Polish Academy of Sciences Radzikowskiego 152 31 342 Kraków Poland

Institute of Physics of the Czech Academy of Sciences Na Slovance 2 182 21 Prague Czech Republic

Shenzhen JL Computational Science and Applied Research Institute Shenzhen 518110 China

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