Accelerating Molecular Dynamics Simulations of Ionic Materials
Analysis
Key Takeaways
- •Proposes an efficient method (RBSOG with RBL) for simulating Born-Mayer-Huggins (BMH) systems.
- •Combines SOG decomposition, importance sampling, and RBL to accelerate calculations.
- •Achieves significant speedups and reduced memory usage compared to existing methods.
- •Demonstrates scalability for large-scale molecular dynamics simulations.
“The method achieves approximately $4\sim10 imes$ and $2 imes$ speedups while using $1000$ cores, respectively, under the same level of structural and thermodynamic accuracy and with a reduced memory usage.”