XMDYN: A versatile tool for modeling X-ray induced dynamics of matter

Early stage of the XFEL induced dynamics of a C60 molecule and an argon atomic cluster depicted after XMDYN simulation. Comparison between experimental data and theoretical simulations.
XMDYN is a computational tool to simulate dynamics of matter exposed to high intensity x-rays. Neutral atoms, atomic ions (later referred to as ions) and ionized (free) electrons are treated as classical particles, with defined position and velocity vectors, charge and mass. The molecular dynamics (MD) technique is applied to calculate their real space dynamics. Electronic configurations of atoms and ions are followed by tracking the occupation of the orbitals using a Monte Carlo algorithm. Related parameters such as orbital binding energies are calculated with XATOM. The approach can also follow the dynamics of highly excited matter in non-equilibrium. Microscopic data of the individual atoms and electrons are saved in snapshots. These time resolved data can be used for theoretical studies either directly (e.g., in ion or electron spectroscopy) or as input (e.g., in x-ray imaging).
The released version of XMDYN treats the following physical processes: