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: