Previous talks at the SCCS Colloquium

David Martin: Evaluation of the Multiple Time-Stepping Method for 3-Body Molecular Dynamics Simulations

SCCS Colloquium |


Understanding the complex behavior of molecular systems is fundamental to fields such as chemistry, physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on improving the efficiency of MD simulations involving two-body and three-body interactions. Traditional two-body potentials often can not fully capture the complexity of molecular systems, making the inclusion of three-body interactions necessary. However, these interactions have a computational complexity of O(n^3), compared to O(n^2) for two-body interactions. High Performance Computing (HPC) offers solutions for parallelizing these calculations to reduce computational time. Additionally, using Multiple Time-Stepping methods like the r-RESPA algorithm can further enhance efficiency by integrating certain interactions at different time steps. This study investigates the feasibility of using r-RESPA to integrate three-body interactions with a larger time step than two-body interactions, aiming to reduce computational cost while maintaining accuracy. The results and methods are discussed, providing insights into potential advancements in MD simulation efficiency.

IDP presentation. David is advised by Samuel Newcome and Markus Mühlhäußer.