XRAYPAC — a software package for modeling x-ray-induced dynamics of matter
Artist's impression of a buckyball in an X-ray laser flash. Credit: Greg Stewart/SLAC
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 facilities such as LCLS in the U.S., SACLA in Japan, European XFEL in Germany. Research areas such as ultrafast chemical dynamics, warm dense matter physics or coherent x-ray imaging take advantage of the unprecedentedly high intensities of XFELs, opening up new opportunities to observe, predict, and manipulate matter at the atomic spatial and temporal scales. A single XFEL pulse can induce very complex dynamics within matter initiated by core-hole photoionization and subsequent relaxation processes. Owing to the multifaceted nature of these phenomena, the development and employment of suitable theoretical models becomes imperative in elucidating the complexities.
We have successfully engineered a sophisticated software package named XRAYPAC, within the CFEL-DESY Theory Division. XRAYPAC consists of the three main computer codes:
XATOM,
XMOLECULE, and
XMDYN.
