Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations Against Experiments

Molecular Dynamics simulations study material structure and dynamics at the atomic level. X-ray and neutron scattering experiments probe exactly the same time- and length scales as the simulations. In order to benchmark simulations against measured scattering data, a program is required that computes scattering patterns from simulations with good single-core performance and support for parallelization. In this work, the existing program Sassena is used as a potent solution to this requirement for a range of scattering methods, covering pico- to nanosecond dynamics, as well as the structure from some Ångströms to hundreds of nanometers. In the case of nanometer-level structures, the finite size of the simulation box, which is referred to as the finite size effect, has to be factored into the computations for which a method is described and implemented into Sassena. Additionally, the single-core and parallelization performance of Sassena is investigated, and several improvements are introduced.

Recommended citation: Majumdar, A., Müller, M., & Busch, S. (2024). "Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments." International Journal of Molecular Sciences. 25(3), 1547. https://doi.org/10.3390/ijms25031547

Read Publication | Data Publication