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XMDYN and XATOM: versatile simulation tools for quantitative modeling of X-ray free-electron laser induced dynamics of matter
Zoltan Jurek, Sang-Kil Son, Beata Ziaja, and Robin Santra
J. Appl. Cryst. 49, 10481056 (2016) [special issue on free-electron laser software]
Rapid development of x-ray free-electron laser (XFEL) science has taken place in recent years due to the consecutive launch of large-scale XFEL instruments around the world. Research areas such as plasma and warm dense matter physics or coherent x-ray imaging take advantage of the unprecedentedly high intensities of XFELs. A single XFEL pulse can induce very complex dynamics within matter initiated by core-hole photoionization. Due to this complexity theoretical modeling revealing details of the excitation and relaxation of irradiated matter is important for the correct interpretation of the measurements and for proposing new experiments. XMDYN is a computer simulation tool developed for modeling dynamics of matter induced by high-intensity x-rays. It utilizes atomic data calculated by the ab initio XATOM toolkit. Here we report on these tools in detail.