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

Area of Science:

• Materials Science
• Computational Physics

Background:

• Molecular Dynamics (MD) simulations offer atomic-level insights into material structure and dynamics.
• X-ray and neutron scattering experiments probe similar time and length scales, necessitating robust simulation benchmarking.
• Accurate comparison requires software capable of computing scattering patterns from MD simulations.

Purpose of the Study:

• To benchmark MD simulations against experimental scattering data.
• To enhance the Sassena program for improved performance and broader applicability.
• To address the finite size effect in nanometer-level structure analysis.

Main Methods:

• Utilized the Sassena program for calculating scattering patterns from MD simulations.
• Implemented a method to account for finite size effects in nanometer-scale structures.
• Investigated and improved Sassena's single-core and parallelization performance.

Main Results:

• Sassena effectively benchmarks MD simulations across various scattering methods.
• The implemented finite size effect correction improves accuracy for nanostructures.
• Performance enhancements were achieved for both single-core and parallel computations.

Conclusions:

• Sassena is a potent tool for validating MD simulations with scattering data.
• The program's capabilities are extended to pico- to nanosecond dynamics and Ångström to nanometer length scales.
• The study provides a validated computational approach for materials research.